N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide

C22H19N5O2 — CID 162481904

IUPACN-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1CC(NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C2CC21
InChIInChI=1S/C22H19N5O2/c23-13-27-12-19(16-10-20(16)27)24-22(28)18-11-17(25-26-18)15-8-4-5-9-21(15)29-14-6-2-1-3-7-14/h1-9,11,16,19-20H,10,12H2,(H,24,28)(H,25,26)
InChIKeyQQRZBLYNQWOEKG-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.15
Rot. Bonds5

About N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide

N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162481904) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID162481904
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1CC(NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C2CC21
InChIInChI=1S/C22H19N5O2/c23-13-27-12-19(16-10-20(16)27)24-22(28)18-11-17(25-26-18)15-8-4-5-9-21(15)29-14-6-2-1-3-7-14/h1-9,11,16,19-20H,10,12H2,(H,24,28)(H,25,26)
InChIKeyQQRZBLYNQWOEKG-UHFFFAOYSA-N
XLogP3.15
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.15
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-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 163744423
(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile
CID 146463140
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 166843442
(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]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 162481794
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
3-(2-phenoxyphenyl)-5-propan-2-yl-1H-pyrazole
CID 159805465
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162481898
N-[(1R,2S)-2-(cyclopentylamino)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 137247147
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
CID 167261627
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide (CID 162481904) is N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide is N#CN1CC(NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C2CC21.
What is the InChIKey of N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QQRZBLYNQWOEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c23-13-27-12-19(16-10-20(16)27)24-22(28)18-11-17(25-26-18)15-8-4-5-9-21(15)29-14-6-2-1-3-7-14/h1-9,11,16,19-20H,10,12H2,(H,24,28)(H,25,26).
What are the key properties of N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162481904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).