(4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate

C19H17N3O3S — CID 167959847

IUPAC(4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1ccc(-c2ccsc2)cc1)C1CC(=O)N(c2cn[nH]c2)C1
InChIInChI=1S/C19H17N3O3S/c23-18-7-16(10-22(18)17-8-20-21-9-17)19(24)25-11-13-1-3-14(4-2-13)15-5-6-26-12-15/h1-6,8-9,12,16H,7,10-11H2,(H,20,21)
InChIKeyJLQHSJVASNYHNN-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.23
Rot. Bonds5

About (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate

(4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate (PubChem CID 167959847) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate
PubChem CID167959847
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1ccc(-c2ccsc2)cc1)C1CC(=O)N(c2cn[nH]c2)C1
InChIInChI=1S/C19H17N3O3S/c23-18-7-16(10-22(18)17-8-20-21-9-17)19(24)25-11-13-1-3-14(4-2-13)15-5-6-26-12-15/h1-6,8-9,12,16H,7,10-11H2,(H,20,21)
InChIKeyJLQHSJVASNYHNN-UHFFFAOYSA-N
XLogP3.23
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 47021839
(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 99612706
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(4R)-4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one
CID 124698691
(2-phenyl-1,3-thiazol-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35972292
N-[(2,6-dimethylphenyl)methyl]-N-methyl-5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 136566998
5-oxo-1-(3-thiophen-3-ylphenyl)pyrrolidine-3-carboxamide
CID 168698348
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249

Frequently Asked Questions

What is the IUPAC name of (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate (CID 167959847) is (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate is O=C(OCc1ccc(-c2ccsc2)cc1)C1CC(=O)N(c2cn[nH]c2)C1.
What is the InChIKey of (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is JLQHSJVASNYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18-7-16(10-22(18)17-8-20-21-9-17)19(24)25-11-13-1-3-14(4-2-13)15-5-6-26-12-15/h1-6,8-9,12,16H,7,10-11H2,(H,20,21).
What are the key properties of (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate?
(4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiophen-3-ylphenyl)methyl 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 167959847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).