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

C21H28N4O2 — CID 120929172

IUPAC(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)cc1
InChIInChI=1S/C21H28N4O2/c1-25-14-15(11-23-25)18-12-22-13-19(18)20(26)24-21(9-3-4-10-21)16-5-7-17(27-2)8-6-16/h5-8,11,14,18-19,22H,3-4,9-10,12-13H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyBZKGNJOGRHESTH-MOPGFXCFSA-N
MW368.48 g/mol
LogP2.32
Rot. Bonds5

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

(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120929172) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120929172
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)cc1
InChIInChI=1S/C21H28N4O2/c1-25-14-15(11-23-25)18-12-22-13-19(18)20(26)24-21(9-3-4-10-21)16-5-7-17(27-2)8-6-16/h5-8,11,14,18-19,22H,3-4,9-10,12-13H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyBZKGNJOGRHESTH-MOPGFXCFSA-N
XLogP2.32
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930692
(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-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929710
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925289
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922496
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 120920463
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-propylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 120937441

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120929172) is (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccc(C2(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)cc1.
What is the InChIKey of (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is BZKGNJOGRHESTH-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-25-14-15(11-23-25)18-12-22-13-19(18)20(26)24-21(9-3-4-10-21)16-5-7-17(27-2)8-6-16/h5-8,11,14,18-19,22H,3-4,9-10,12-13H2,1-2H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120929172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).