4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile

C22H21N5O — CID 138473561

IUPAC4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
SMILESCc1ccc(-n2nc(C(=O)N3CC[C@@H](N)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H21N5O/c1-15-2-8-19(9-3-15)27-21(17-6-4-16(13-23)5-7-17)12-20(25-27)22(28)26-11-10-18(24)14-26/h2-9,12,18H,10-11,14,24H2,1H3/t18-/m1/s1
InChIKeyJLOSQZPXRMMZBE-GOSISDBHSA-N
MW371.44 g/mol
LogP2.89
Rot. Bonds3

About 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile

4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile (PubChem CID 138473561) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
PubChem CID138473561
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
SMILESCc1ccc(-n2nc(C(=O)N3CC[C@@H](N)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H21N5O/c1-15-2-8-19(9-3-15)27-21(17-6-4-16(13-23)5-7-17)12-20(25-27)22(28)26-11-10-18(24)14-26/h2-9,12,18H,10-11,14,24H2,1H3/t18-/m1/s1
InChIKeyJLOSQZPXRMMZBE-GOSISDBHSA-N
XLogP2.89
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 142544570
tert-butyl N-[(3S)-1-[5-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 142751380
4-[3-(3-aminopiperidine-1-carbonyl)-1-quinolin-6-ylpyrazol-5-yl]benzonitrile
CID 175014991
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]benzonitrile
CID 142544607
[(3R)-1-[5-(4-cyanophenyl)-1-(4-cyclopropylphenyl)pyrazole-3-carbonyl]piperidin-3-yl]carbamic acid
CID 138473592
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile
CID 175014437
tert-butyl (3S)-3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121289768
tert-butyl 3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118917307
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 119378655
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
1-(4-cyanophenyl)-N-(2-ethylpentyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 144862759

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile (CID 138473561) is 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile is Cc1ccc(-n2nc(C(=O)N3CC[C@@H](N)C3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
The InChIKey is JLOSQZPXRMMZBE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15-2-8-19(9-3-15)27-21(17-6-4-16(13-23)5-7-17)12-20(25-27)22(28)26-11-10-18(24)14-26/h2-9,12,18H,10-11,14,24H2,1H3/t18-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 138473561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).