1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol

C24H28ClN5O2 — CID 155381688

IUPAC1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol
SMILESOC1(C2CCOC2)CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1
InChIInChI=1S/C24H28ClN5O2/c25-20-7-17-12-27-30(19-13-26-29(14-19)23-9-16(10-23)11-23)21(17)8-22(20)28-4-2-24(31,3-5-28)18-1-6-32-15-18/h7-8,12-14,16,18,31H,1-6,9-11,15H2
InChIKeyZTCQSQKZASITPY-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.75
Rot. Bonds4

About 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol

1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol (PubChem CID 155381688) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol
PubChem CID155381688
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol
SMILESOC1(C2CCOC2)CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1
InChIInChI=1S/C24H28ClN5O2/c25-20-7-17-12-27-30(19-13-26-29(14-19)23-9-16(10-23)11-23)21(17)8-22(20)28-4-2-24(31,3-5-28)18-1-6-32-15-18/h7-8,12-14,16,18,31H,1-6,9-11,15H2
InChIKeyZTCQSQKZASITPY-UHFFFAOYSA-N
XLogP3.75
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol?
The IUPAC name of 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol (CID 155381688) is 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol.
What is the SMILES notation for 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol?
The canonical SMILES for 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol is OC1(C2CCOC2)CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1.
What is the InChIKey of 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol?
The InChIKey is ZTCQSQKZASITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c25-20-7-17-12-27-30(19-13-26-29(14-19)23-9-16(10-23)11-23)21(17)8-22(20)28-4-2-24(31,3-5-28)18-1-6-32-15-18/h7-8,12-14,16,18,31H,1-6,9-11,15H2.
What are the key properties of 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol?
1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol has a molecular weight of 453.97 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-4-(oxolan-3-yl)piperidin-4-ol is sourced from PubChem (CID 155381688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).