(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

C25H31ClN6O3 — CID 155381350

IUPAC(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(CO)(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C25H31ClN6O3/c1-23(16-35-11-22(23)34)30-4-2-29(3-5-30)21-7-20-17(6-19(21)26)8-28-32(20)18-9-27-31(10-18)25-12-24(13-25,14-25)15-33/h6-10,22,33-34H,2-5,11-16H2,1H3/t22-,23+,24?,25?/m0/s1
InChIKeyKWRLZSYVFAIBEL-IQCRSTAESA-N
MW499.02 g/mol
LogP2.02
Rot. Bonds5

About (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 155381350) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID155381350
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(CO)(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C25H31ClN6O3/c1-23(16-35-11-22(23)34)30-4-2-29(3-5-30)21-7-20-17(6-19(21)26)8-28-32(20)18-9-27-31(10-18)25-12-24(13-25,14-25)15-33/h6-10,22,33-34H,2-5,11-16H2,1H3/t22-,23+,24?,25?/m0/s1
InChIKeyKWRLZSYVFAIBEL-IQCRSTAESA-N
XLogP2.02
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 155381350) is (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(CO)(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is KWRLZSYVFAIBEL-IQCRSTAESA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-23(16-35-11-22(23)34)30-4-2-29(3-5-30)21-7-20-17(6-19(21)26)8-28-32(20)18-9-27-31(10-18)25-12-24(13-25,14-25)15-33/h6-10,22,33-34H,2-5,11-16H2,1H3/t22-,23+,24?,25?/m0/s1.
What are the key properties of (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 499.02 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 155381350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).