(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H28N4O — CID 120930692

IUPAC(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc(C2(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)c1
InChIInChI=1S/C21H28N4O/c1-15-6-5-7-17(10-15)21(8-3-4-9-21)24-20(26)19-13-22-12-18(19)16-11-23-25(2)14-16/h5-7,10-11,14,18-19,22H,3-4,8-9,12-13H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyCCVDMPRYZPKUJA-MOPGFXCFSA-N
MW352.48 g/mol
LogP2.62
Rot. Bonds4

About (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120930692) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120930692
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc(C2(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)c1
InChIInChI=1S/C21H28N4O/c1-15-6-5-7-17(10-15)21(8-3-4-9-21)24-20(26)19-13-22-12-18(19)16-11-23-25(2)14-16/h5-7,10-11,14,18-19,22H,3-4,8-9,12-13H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyCCVDMPRYZPKUJA-MOPGFXCFSA-N
XLogP2.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[1-(4-chlorophenyl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929712
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920374
(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929172
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 120920463
(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929710
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120920625
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491
(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937195

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120930692) is (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1cccc(C2(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)c1.
What is the InChIKey of (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is CCVDMPRYZPKUJA-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-6-5-7-17(10-15)21(8-3-4-9-21)24-20(26)19-13-22-12-18(19)16-11-23-25(2)14-16/h5-7,10-11,14,18-19,22H,3-4,8-9,12-13H2,1-2H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120930692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).