5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide

C23H23ClN6O — CID 90119230

IUPAC5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3ccc(Cc4ccccc4Cl)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)
InChIKeyGSEHUFTWKYCSMQ-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.59
Rot. Bonds5

About 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide

5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 90119230) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID90119230
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3ccc(Cc4ccccc4Cl)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)
InChIKeyGSEHUFTWKYCSMQ-UHFFFAOYSA-N
XLogP3.59
TPSA113.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide (CID 90119230) is 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide is N#CN1CCCC(n2nc(-c3ccc(Cc4ccccc4Cl)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is GSEHUFTWKYCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31).
What are the key properties of 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 90119230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).