(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C17H21Cl2N5O2 — CID 120928693

IUPAC(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C17H20ClN5O2.ClH/c1-10(24)21-15-4-3-12(18)5-16(15)22-17(25)14-8-19-7-13(14)11-6-20-23(2)9-11;/h3-6,9,13-14,19H,7-8H2,1-2H3,(H,21,24)(H,22,25);1H/t13-,14+;/m1./s1
InChIKeyBPGDBKAYMLHTLL-DFQHDRSWSA-N
MW398.29 g/mol
LogP2.40
Rot. Bonds4

About (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120928693) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120928693
Molecular FormulaC17H21Cl2N5O2
Molecular Weight398.29 g/mol
Exact Mass397.11
IUPAC Name(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C17H20ClN5O2.ClH/c1-10(24)21-15-4-3-12(18)5-16(15)22-17(25)14-8-19-7-13(14)11-6-20-23(2)9-11;/h3-6,9,13-14,19H,7-8H2,1-2H3,(H,21,24)(H,22,25);1H/t13-,14+;/m1./s1
InChIKeyBPGDBKAYMLHTLL-DFQHDRSWSA-N
XLogP2.40
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922496
(3R,4S)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921796
(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922771
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921572
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941891
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120928693) is (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is BPGDBKAYMLHTLL-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H20ClN5O2.ClH/c1-10(24)21-15-4-3-12(18)5-16(15)22-17(25)14-8-19-7-13(14)11-6-20-23(2)9-11;/h3-6,9,13-14,19H,7-8H2,1-2H3,(H,21,24)(H,22,25);1H/t13-,14+;/m1./s1.
What are the key properties of (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 398.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120928693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).