3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile

C24H26ClN7O — CID 177380068

IUPAC3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C#N)(C5)C6)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C24H26ClN7O/c1-22(15-33-16-22)30-4-2-29(3-5-30)21-7-20-17(6-19(21)25)8-28-32(20)18-9-27-31(10-18)24-11-23(12-24,13-24)14-26/h6-10H,2-5,11-13,15-16H2,1H3
InChIKeyJRQWIUPNPKIXPG-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.19
Rot. Bonds4

About 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile

3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177380068) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID177380068
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C#N)(C5)C6)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C24H26ClN7O/c1-22(15-33-16-22)30-4-2-29(3-5-30)21-7-20-17(6-19(21)25)8-28-32(20)18-9-27-31(10-18)24-11-23(12-24,13-24)14-26/h6-10H,2-5,11-13,15-16H2,1H3
InChIKeyJRQWIUPNPKIXPG-UHFFFAOYSA-N
XLogP3.19
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177380068) is 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile is CC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C#N)(C5)C6)c4)cc3Cl)CC2)COC1.
What is the InChIKey of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is JRQWIUPNPKIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-22(15-33-16-22)30-4-2-29(3-5-30)21-7-20-17(6-19(21)25)8-28-32(20)18-9-27-31(10-18)24-11-23(12-24,13-24)14-26/h6-10H,2-5,11-13,15-16H2,1H3.
What are the key properties of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 463.97 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177380068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).