(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride

C17H20ClF3N4O — CID 120921725

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C17H19F3N4O.ClH/c1-10-3-4-12(17(18,19)20)5-15(10)23-16(25)14-8-21-7-13(14)11-6-22-24(2)9-11;/h3-6,9,13-14,21H,7-8H2,1-2H3,(H,23,25);1H/t13-,14+;/m1./s1
InChIKeyBAWHZBDBFWPDQD-DFQHDRSWSA-N
MW388.82 g/mol
LogP3.11
Rot. Bonds3

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120921725) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120921725
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C17H19F3N4O.ClH/c1-10-3-4-12(17(18,19)20)5-15(10)23-16(25)14-8-21-7-13(14)11-6-22-24(2)9-11;/h3-6,9,13-14,21H,7-8H2,1-2H3,(H,23,25);1H/t13-,14+;/m1./s1
InChIKeyBAWHZBDBFWPDQD-DFQHDRSWSA-N
XLogP3.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921572
(3R,4S)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921796
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940718
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-N-(4-methyl-1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928515
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120925636
(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928252
(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)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120921725) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is BAWHZBDBFWPDQD-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H19F3N4O.ClH/c1-10-3-4-12(17(18,19)20)5-15(10)23-16(25)14-8-21-7-13(14)11-6-22-24(2)9-11;/h3-6,9,13-14,21H,7-8H2,1-2H3,(H,23,25);1H/t13-,14+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 388.82 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120921725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).