N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide

C22H22N6O2 — CID 166843442

IUPACN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2cnccc2Oc2ccccc2)n[nH]1
InChIInChI=1S/C22H22N6O2/c1-14-12-28(13-23)15(2)21(14)25-22(29)19-10-18(26-27-19)17-11-24-9-8-20(17)30-16-6-4-3-5-7-16/h3-11,14-15,21H,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,15?,21-/m1/s1
InChIKeyCOVNYLFUDLCPSB-ZGDBYOLNSA-N
MW402.46 g/mol
LogP3.18
Rot. Bonds5

About N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide (PubChem CID 166843442) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
PubChem CID166843442
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2cnccc2Oc2ccccc2)n[nH]1
InChIInChI=1S/C22H22N6O2/c1-14-12-28(13-23)15(2)21(14)25-22(29)19-10-18(26-27-19)17-11-24-9-8-20(17)30-16-6-4-3-5-7-16/h3-11,14-15,21H,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,15?,21-/m1/s1
InChIKeyCOVNYLFUDLCPSB-ZGDBYOLNSA-N
XLogP3.18
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.18
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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Related Compounds

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
CID 167261627
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 166843365
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
N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
(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-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
CID 167261398
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-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162481898
(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 163621658
(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
CID 166843414
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-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide (CID 166843442) is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide is CC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2cnccc2Oc2ccccc2)n[nH]1.
What is the InChIKey of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide?
The InChIKey is COVNYLFUDLCPSB-ZGDBYOLNSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-12-28(13-23)15(2)21(14)25-22(29)19-10-18(26-27-19)17-11-24-9-8-20(17)30-16-6-4-3-5-7-16/h3-11,14-15,21H,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,15?,21-/m1/s1.
What are the key properties of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide?
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166843442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).