(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C22H30ClN5O2 — CID 120928252

IUPAC(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCCC2)ccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C22H29N5O2.ClH/c1-14-9-15(21(28)25-17-5-3-4-6-17)7-8-20(14)26-22(29)19-12-23-11-18(19)16-10-24-27(2)13-16;/h7-10,13,17-19,23H,3-6,11-12H2,1-2H3,(H,25,28)(H,26,29);1H/t18-,19+;/m1./s1
InChIKeyPRLOVNOCHMTLNC-VOMIJIAVSA-N
MW431.97 g/mol
LogP2.76
Rot. Bonds5

About (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120928252) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120928252
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCCC2)ccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C22H29N5O2.ClH/c1-14-9-15(21(28)25-17-5-3-4-6-17)7-8-20(14)26-22(29)19-12-23-11-18(19)16-10-24-27(2)13-16;/h7-10,13,17-19,23H,3-6,11-12H2,1-2H3,(H,25,28)(H,26,29);1H/t18-,19+;/m1./s1
InChIKeyPRLOVNOCHMTLNC-VOMIJIAVSA-N
XLogP2.76
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921725
methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120920427
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940718
(3R,4S)-N-(4-methyl-1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928515
(3R,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941891
4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 120922352
(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928693
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120928252) is (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is PRLOVNOCHMTLNC-VOMIJIAVSA-N. The full InChI is InChI=1S/C22H29N5O2.ClH/c1-14-9-15(21(28)25-17-5-3-4-6-17)7-8-20(14)26-22(29)19-12-23-11-18(19)16-10-24-27(2)13-16;/h7-10,13,17-19,23H,3-6,11-12H2,1-2H3,(H,25,28)(H,26,29);1H/t18-,19+;/m1./s1.
What are the key properties of (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120928252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).