(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C14H16Cl2N4O2S — CID 154617893

IUPAC(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](C2=CC(Cl)NN2C)[C@@H](C(=O)Nc2ccsc2Cl)C1=O
InChIInChI=1S/C14H16Cl2N4O2S/c1-19-6-7(9-5-10(15)18-20(9)2)11(14(19)22)13(21)17-8-3-4-23-12(8)16/h3-5,7,10-11,18H,6H2,1-2H3,(H,17,21)/t7-,10?,11+/m1/s1
InChIKeyNXIDHXUXIVGNGG-PEHSPWRBSA-N
MW375.28 g/mol
LogP1.94
Rot. Bonds3

About (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617893) has the molecular formula C14H16Cl2N4O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617893
Molecular FormulaC14H16Cl2N4O2S
Molecular Weight375.28 g/mol
Exact Mass374.04
IUPAC Name(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](C2=CC(Cl)NN2C)[C@@H](C(=O)Nc2ccsc2Cl)C1=O
InChIInChI=1S/C14H16Cl2N4O2S/c1-19-6-7(9-5-10(15)18-20(9)2)11(14(19)22)13(21)17-8-3-4-23-12(8)16/h3-5,7,10-11,18H,6H2,1-2H3,(H,17,21)/t7-,10?,11+/m1/s1
InChIKeyNXIDHXUXIVGNGG-PEHSPWRBSA-N
XLogP1.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617860
(3S,4R)-4-(5-chloro-1-methylpyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024458
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 134412390
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3R,4R)-N-(2,3-dichloro-4-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412359
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 134412651
(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
CID 155039358
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134412230

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617893) is (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](C2=CC(Cl)NN2C)[C@@H](C(=O)Nc2ccsc2Cl)C1=O.
What is the InChIKey of (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NXIDHXUXIVGNGG-PEHSPWRBSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2S/c1-19-6-7(9-5-10(15)18-20(9)2)11(14(19)22)13(21)17-8-3-4-23-12(8)16/h3-5,7,10-11,18H,6H2,1-2H3,(H,17,21)/t7-,10?,11+/m1/s1.
What are the key properties of (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 375.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).