(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one

C98H118Cl4N24O8 — CID 167644088

IUPAC(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COCC1=O.C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O.C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@]1(C)O.C[C@]1(O)COC[C@@]1(C)N1CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1
InChIInChI=1S/2C25H31ClN6O2.C24H29ClN6O2.C24H27ClN6O2/c2*1-23(15-34-16-24(23,2)33)30-5-3-29(4-6-30)22-8-21-18(7-20(22)26)12-28-32(21)19-13-27-31(14-19)25-9-17(10-25)11-25;2*1-23(15-33-14-22(23)32)29-4-2-28(3-5-29)21-7-20-17(6-19(21)25)11-27-31(20)18-12-26-30(13-18)24-8-16(9-24)10-24/h2*7-8,12-14,17,33H,3-6,9-11,15-16H2,1-2H3;6-7,11-13,16,22,32H,2-5,8-10,14-15H2,1H3;6-7,11-13,16H,2-5,8-10,14-15H2,1H3/t17?,23-,24+,25?;17?,23-,24-,25?;16?,22-,23+,24?;16?,23-,24?/m1101/s1
InChIKeyPOZBQWOXRAEFSY-LRJGURGLSA-N
MW1901.99 g/mol
LogP11.61
Rot. Bonds16

About (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one

(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one (PubChem CID 167644088) has the molecular formula C98H118Cl4N24O8 and a molecular weight of 1901.99 g/mol. Its IUPAC name is (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one.

Molecular Properties

Compound Name(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one
PubChem CID167644088
Molecular FormulaC98H118Cl4N24O8
Molecular Weight1901.99 g/mol
Exact Mass1898.83
IUPAC Name(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COCC1=O.C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O.C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@]1(C)O.C[C@]1(O)COC[C@@]1(C)N1CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1
InChIInChI=1S/2C25H31ClN6O2.C24H29ClN6O2.C24H27ClN6O2/c2*1-23(15-34-16-24(23,2)33)30-5-3-29(4-6-30)22-8-21-18(7-20(22)26)12-28-32(21)19-13-27-31(14-19)25-9-17(10-25)11-25;2*1-23(15-33-14-22(23)32)29-4-2-28(3-5-29)21-7-20-17(6-19(21)25)11-27-31(20)18-12-26-30(13-18)24-8-16(9-24)10-24/h2*7-8,12-14,17,33H,3-6,9-11,15-16H2,1-2H3;6-7,11-13,16,22,32H,2-5,8-10,14-15H2,1H3;6-7,11-13,16H,2-5,8-10,14-15H2,1H3/t17?,23-,24+,25?;17?,23-,24-,25?;16?,22-,23+,24?;16?,23-,24?/m1101/s1
InChIKeyPOZBQWOXRAEFSY-LRJGURGLSA-N
XLogP11.61
TPSA283.16 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001901.99
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Analyze (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one?
The IUPAC name of (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one (CID 167644088) is (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one.
What is the SMILES notation for (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one?
The canonical SMILES for (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one is C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COCC1=O.C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O.C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@]1(C)O.C[C@]1(O)COC[C@@]1(C)N1CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1.
What is the InChIKey of (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one?
The InChIKey is POZBQWOXRAEFSY-LRJGURGLSA-N. The full InChI is InChI=1S/2C25H31ClN6O2.C24H29ClN6O2.C24H27ClN6O2/c2*1-23(15-34-16-24(23,2)33)30-5-3-29(4-6-30)22-8-21-18(7-20(22)26)12-28-32(21)19-13-27-31(14-19)25-9-17(10-25)11-25;2*1-23(15-33-14-22(23)32)29-4-2-28(3-5-29)21-7-20-17(6-19(21)25)11-27-31(20)18-12-26-30(13-18)24-8-16(9-24)10-24/h2*7-8,12-14,17,33H,3-6,9-11,15-16H2,1-2H3;6-7,11-13,16,22,32H,2-5,8-10,14-15H2,1H3;6-7,11-13,16H,2-5,8-10,14-15H2,1H3/t17?,23-,24+,25?;17?,23-,24-,25?;16?,22-,23+,24?;16?,23-,24?/m1101/s1.
What are the key properties of (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one?
(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one has a molecular weight of 1901.99 g/mol, XLogP of 11.61, 16 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one is sourced from PubChem (CID 167644088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).