N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide

C22H19N5OS — CID 162481923

IUPACN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2cc(-c3ccccc3Sc3ccccc3)n[nH]2)C1
InChIInChI=1S/C22H19N5OS/c23-14-27-12-15-11-22(15,13-27)24-21(28)19-10-18(25-26-19)17-8-4-5-9-20(17)29-16-6-2-1-3-7-16/h1-10,15H,11-13H2,(H,24,28)(H,25,26)/t15?,22-/m0/s1
InChIKeyPQJLGHRDCPKTDP-CEISFSOZSA-N
MW401.50 g/mol
LogP3.51
Rot. Bonds5

About N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide

N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162481923) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID162481923
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC NameN-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2cc(-c3ccccc3Sc3ccccc3)n[nH]2)C1
InChIInChI=1S/C22H19N5OS/c23-14-27-12-15-11-22(15,13-27)24-21(28)19-10-18(25-26-19)17-8-4-5-9-20(17)29-16-6-2-1-3-7-16/h1-10,15H,11-13H2,(H,24,28)(H,25,26)/t15?,22-/m0/s1
InChIKeyPQJLGHRDCPKTDP-CEISFSOZSA-N
XLogP3.51
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843398
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
CID 162481813
N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843473
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
CID 167261627
(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 170052468
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
CID 162481840
(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 163621658
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-(2-phenylsulfanylphenyl)-1,3-thiazole-2-carboxamide
CID 162481864
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 166843365
N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 163744423
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide (CID 162481923) is N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide is N#CN1CC2C[C@]2(NC(=O)c2cc(-c3ccccc3Sc3ccccc3)n[nH]2)C1.
What is the InChIKey of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PQJLGHRDCPKTDP-CEISFSOZSA-N. The full InChI is InChI=1S/C22H19N5OS/c23-14-27-12-15-11-22(15,13-27)24-21(28)19-10-18(25-26-19)17-8-4-5-9-20(17)29-16-6-2-1-3-7-16/h1-10,15H,11-13H2,(H,24,28)(H,25,26)/t15?,22-/m0/s1.
What are the key properties of N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162481923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).