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

C20H28Cl2N4O — CID 120935614

IUPAC(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(c1ccc(Cl)cc1)C(C)N(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C20H27ClN4O.ClH/c1-13(15-5-7-17(21)8-6-15)14(2)25(4)20(26)19-11-22-10-18(19)16-9-23-24(3)12-16;/h5-9,12-14,18-19,22H,10-11H2,1-4H3;1H/t13?,14?,18-,19+;/m1./s1
InChIKeyDJWKEMRWPZPIFQ-RSCAGPRVSA-N
MW411.38 g/mol
LogP3.45
Rot. Bonds5

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

(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120935614) has the molecular formula C20H28Cl2N4O and a molecular weight of 411.38 g/mol. Its IUPAC name is (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120935614
Molecular FormulaC20H28Cl2N4O
Molecular Weight411.38 g/mol
Exact Mass410.16
IUPAC Name(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(c1ccc(Cl)cc1)C(C)N(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C20H27ClN4O.ClH/c1-13(15-5-7-17(21)8-6-15)14(2)25(4)20(26)19-11-22-10-18(19)16-9-23-24(3)12-16;/h5-9,12-14,18-19,22H,10-11H2,1-4H3;1H/t13?,14?,18-,19+;/m1./s1
InChIKeyDJWKEMRWPZPIFQ-RSCAGPRVSA-N
XLogP3.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120923446
(3R,4S)-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926248
(3R,4S)-N-(3-chloro-4-methylphenyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931783
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(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-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-[1-(4-chlorophenyl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929712
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120935614) is (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(c1ccc(Cl)cc1)C(C)N(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DJWKEMRWPZPIFQ-RSCAGPRVSA-N. The full InChI is InChI=1S/C20H27ClN4O.ClH/c1-13(15-5-7-17(21)8-6-15)14(2)25(4)20(26)19-11-22-10-18(19)16-9-23-24(3)12-16;/h5-9,12-14,18-19,22H,10-11H2,1-4H3;1H/t13?,14?,18-,19+;/m1./s1.
What are the key properties of (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 411.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120935614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).