(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H22N4O — CID 120921655

IUPAC(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C17H22N4O/c1-12-4-6-14(7-5-12)21(3)17(22)16-10-18-9-15(16)13-8-19-20(2)11-13/h4-8,11,15-16,18H,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyNZCIQCCAQPWEMN-CVEARBPZSA-N
MW298.39 g/mol
LogP1.69
Rot. Bonds3

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

(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120921655) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120921655
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C17H22N4O/c1-12-4-6-14(7-5-12)21(3)17(22)16-10-18-9-15(16)13-8-19-20(2)11-13/h4-8,11,15-16,18H,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyNZCIQCCAQPWEMN-CVEARBPZSA-N
XLogP1.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931783
(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927040
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947
(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935348
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-2-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120937737
(3R,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941891

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120921655) is (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1ccc(N(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NZCIQCCAQPWEMN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-4-6-14(7-5-12)21(3)17(22)16-10-18-9-15(16)13-8-19-20(2)11-13/h4-8,11,15-16,18H,9-10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120921655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).