(3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

C22H27ClN6O2 — CID 177380070

IUPAC(3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C22H27ClN6O2/c1-22(14-31-13-21(22)30)27-6-4-26(5-7-27)20-9-19-15(8-18(20)23)10-25-29(19)17-11-24-28(12-17)16-2-3-16/h8-12,16,21,30H,2-7,13-14H2,1H3/t21-,22-/m1/s1
InChIKeyDODPILFONLMLOQ-FGZHOGPDSA-N
MW442.95 g/mol
LogP2.48
Rot. Bonds4

About (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

(3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 177380070) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID177380070
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name(3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C22H27ClN6O2/c1-22(14-31-13-21(22)30)27-6-4-26(5-7-27)20-9-19-15(8-18(20)23)10-25-29(19)17-11-24-28(12-17)16-2-3-16/h8-12,16,21,30H,2-7,13-14H2,1H3/t21-,22-/m1/s1
InChIKeyDODPILFONLMLOQ-FGZHOGPDSA-N
XLogP2.48
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 177380070) is (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3Cl)CC2)COC[C@H]1O.
What is the InChIKey of (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is DODPILFONLMLOQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-22(14-31-13-21(22)30)27-6-4-26(5-7-27)20-9-19-15(8-18(20)23)10-25-29(19)17-11-24-28(12-17)16-2-3-16/h8-12,16,21,30H,2-7,13-14H2,1H3/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
(3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 442.95 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 177380070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).