N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide

C23H21N5O2 — CID 162481849

IUPACN-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cc(-c3ccccc3Oc3ccccc3)n[nH]1)C2
InChIInChI=1S/C23H21N5O2/c24-14-28-15-10-11-21(28)19(12-15)25-23(29)20-13-18(26-27-20)17-8-4-5-9-22(17)30-16-6-2-1-3-7-16/h1-9,13,15,19,21H,10-12H2,(H,25,29)(H,26,27)/t15-,19+,21+/m1/s1
InChIKeyWFXYHBOCRFLCDI-JJXUHFIVSA-N
MW399.45 g/mol
LogP3.69
Rot. Bonds5

About N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162481849) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID162481849
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESN#CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cc(-c3ccccc3Oc3ccccc3)n[nH]1)C2
InChIInChI=1S/C23H21N5O2/c24-14-28-15-10-11-21(28)19(12-15)25-23(29)20-13-18(26-27-20)17-8-4-5-9-22(17)30-16-6-2-1-3-7-16/h1-9,13,15,19,21H,10-12H2,(H,25,29)(H,26,27)/t15-,19+,21+/m1/s1
InChIKeyWFXYHBOCRFLCDI-JJXUHFIVSA-N
XLogP3.69
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481904
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
phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
CID 166027513
(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-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
3-(2-phenoxyphenyl)-5-propan-2-yl-1H-pyrazole
CID 159805465
N-[(1R,2S)-2-(cyclopentylamino)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 137247147
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide
CID 151649192
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide (CID 162481849) is N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide is N#CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cc(-c3ccccc3Oc3ccccc3)n[nH]1)C2.
What is the InChIKey of N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is WFXYHBOCRFLCDI-JJXUHFIVSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-14-28-15-10-11-21(28)19(12-15)25-23(29)20-13-18(26-27-20)17-8-4-5-9-22(17)30-16-6-2-1-3-7-16/h1-9,13,15,19,21H,10-12H2,(H,25,29)(H,26,27)/t15-,19+,21+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162481849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).