cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol

C24H29ClN6O — CID 155381661

IUPACcis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)CC[C@H]1O
InChIInChI=1S/C24H29ClN6O/c1-23(3-2-22(23)32)29-6-4-28(5-7-29)21-9-20-17(8-19(21)25)13-27-31(20)18-14-26-30(15-18)24-10-16(11-24)12-24/h8-9,13-16,22,32H,2-7,10-12H2,1H3/t16?,22-,23-,24?/m1/s1
InChIKeyARZRVTYNXYNKIE-JUZABBTASA-N
MW452.99 g/mol
LogP3.42
Rot. Bonds4

About cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol

cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol (PubChem CID 155381661) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol
PubChem CID155381661
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Namecis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)CC[C@H]1O
InChIInChI=1S/C24H29ClN6O/c1-23(3-2-22(23)32)29-6-4-28(5-7-29)21-9-20-17(8-19(21)25)13-27-31(20)18-14-26-30(15-18)24-10-16(11-24)12-24/h8-9,13-16,22,32H,2-7,10-12H2,1H3/t16?,22-,23-,24?/m1/s1
InChIKeyARZRVTYNXYNKIE-JUZABBTASA-N
XLogP3.42
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol?
The IUPAC name of cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol (CID 155381661) is cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol is C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)CC[C@H]1O.
What is the InChIKey of cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol?
The InChIKey is ARZRVTYNXYNKIE-JUZABBTASA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-23(3-2-22(23)32)29-6-4-28(5-7-29)21-9-20-17(8-19(21)25)13-27-31(20)18-14-26-30(15-18)24-10-16(11-24)12-24/h8-9,13-16,22,32H,2-7,10-12H2,1H3/t16?,22-,23-,24?/m1/s1.
What are the key properties of cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol?
cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol has a molecular weight of 452.99 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-2-methylcyclobutan-1-ol is sourced from PubChem (CID 155381661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).