N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide

C23H19N5O2 — CID 163744423

IUPACN-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1C[C@@H](NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C23CC12C3
InChIInChI=1S/C23H19N5O2/c24-14-28-11-20(22-12-23(22,28)13-22)25-21(29)18-10-17(26-27-18)16-8-4-5-9-19(16)30-15-6-2-1-3-7-15/h1-10,20H,11-13H2,(H,25,29)(H,26,27)/t20-,22?,23?/m1/s1
InChIKeyLKPCPARGFAQNES-RDABAPPSSA-N
MW397.44 g/mol
LogP3.30
Rot. Bonds5

About N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 163744423) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID163744423
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC NameN-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1C[C@@H](NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C23CC12C3
InChIInChI=1S/C23H19N5O2/c24-14-28-11-20(22-12-23(22,28)13-22)25-21(29)18-10-17(26-27-18)16-8-4-5-9-19(16)30-15-6-2-1-3-7-15/h1-10,20H,11-13H2,(H,25,29)(H,26,27)/t20-,22?,23?/m1/s1
InChIKeyLKPCPARGFAQNES-RDABAPPSSA-N
XLogP3.30
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.30
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-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481904
(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile
CID 146463140
(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-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 166843442
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
3-(2-chlorophenyl)-N-(4-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46920056
3-(2-phenoxyphenyl)-5-propan-2-yl-1H-pyrazole
CID 159805465
3-(2-chlorophenyl)-N-piperidin-4-yl-1H-pyrazole-5-carboxamide
CID 119387033
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
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
3-(2-butoxyphenyl)-N-hydroxy-1H-pyrazole-5-carboxamide
CID 71601259

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide (CID 163744423) is N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide is N#CN1C[C@@H](NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C23CC12C3.
What is the InChIKey of N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LKPCPARGFAQNES-RDABAPPSSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-14-28-11-20(22-12-23(22,28)13-22)25-21(29)18-10-17(26-27-18)16-8-4-5-9-19(16)30-15-6-2-1-3-7-15/h1-10,20H,11-13H2,(H,25,29)(H,26,27)/t20-,22?,23?/m1/s1.
What are the key properties of N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 163744423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).