(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H22N4O — CID 120917484

IUPAC(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C17H22N4O/c1-11-4-12(2)6-14(5-11)20-17(22)16-9-18-8-15(16)13-7-19-21(3)10-13/h4-7,10,15-16,18H,8-9H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyUMGTWOIDFMHGCW-CVEARBPZSA-N
MW298.39 g/mol
LogP1.98
Rot. Bonds3

About (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120917484) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120917484
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C17H22N4O/c1-11-4-12(2)6-14(5-11)20-17(22)16-9-18-8-15(16)13-7-19-21(3)10-13/h4-7,10,15-16,18H,8-9H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyUMGTWOIDFMHGCW-CVEARBPZSA-N
XLogP1.98
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 120917142
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 120917398
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-2-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120937737
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927468
(3R,4S)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934228
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918020

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120917484) is (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1cc(C)cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UMGTWOIDFMHGCW-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11-4-12(2)6-14(5-11)20-17(22)16-9-18-8-15(16)13-7-19-21(3)10-13/h4-7,10,15-16,18H,8-9H2,1-3H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120917484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).