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

C17H22Cl2N4O — CID 120931783

IUPAC(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(N(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-11-4-5-13(6-16(11)18)22(3)17(23)15-9-19-8-14(15)12-7-20-21(2)10-12;/h4-7,10,14-15,19H,8-9H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyBCPCQOFCSNXKJD-LIOBNPLQSA-N
MW369.30 g/mol
LogP2.77
Rot. Bonds3

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

(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120931783) has the molecular formula C17H22Cl2N4O and a molecular weight of 369.30 g/mol. Its IUPAC name is (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120931783
Molecular FormulaC17H22Cl2N4O
Molecular Weight369.30 g/mol
Exact Mass368.12
IUPAC Name(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(N(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-11-4-5-13(6-16(11)18)22(3)17(23)15-9-19-8-14(15)12-7-20-21(2)10-12;/h4-7,10,14-15,19H,8-9H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyBCPCQOFCSNXKJD-LIOBNPLQSA-N
XLogP2.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931713
(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935614
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947
(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927040
(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)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923653
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120931783) is (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(N(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl.
What is the InChIKey of (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is BCPCQOFCSNXKJD-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H21ClN4O.ClH/c1-11-4-5-13(6-16(11)18)22(3)17(23)15-9-19-8-14(15)12-7-20-21(2)10-12;/h4-7,10,14-15,19H,8-9H2,1-3H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 369.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120931783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).