N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H22N4O3S — CID 2998962

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1c(NC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O3S/c1-14-18(21(28)25(23(14)2)15-8-4-3-5-9-15)22-19(26)16-10-6-12-24(16)20(27)17-11-7-13-29-17/h3-5,7-9,11,13,16H,6,10,12H2,1-2H3,(H,22,26)
InChIKeyNNLVPGMWKLFZSB-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.79
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2998962) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2998962
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1c(NC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O3S/c1-14-18(21(28)25(23(14)2)15-8-4-3-5-9-15)22-19(26)16-10-6-12-24(16)20(27)17-11-7-13-29-17/h3-5,7-9,11,13,16H,6,10,12H2,1-2H3,(H,22,26)
InChIKeyNNLVPGMWKLFZSB-UHFFFAOYSA-N
XLogP2.79
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Thiophenecarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-
CID 213545
5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-carboxamide
CID 1246592
3-methyl-N-[2-(pyrrolidin-1-yl)phenyl]thiophene-2-carboxamide
CID 24983095
N-(3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 847872
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
CID 25266932
5-methyl-N-(2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 25162451
Pyrrolidine-1,2-dicarboxylic acid 1-phenylamide 2-[(thiophen-2-ylmethyl)-amide]
CID 649454
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
N-[4-(diethylamino)phenyl]thiophene-2-carboxamide
CID 732311
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-methyl-3-thiophenecarboxamide
CID 1246813
5-Methyl-thiophene-2-carboxylic acid cyclopentylcarbamoylmethyl-(3-fluoro-phenyl)-amide
CID 1433196
(2E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(thiophen-2-yl)prop-2-enamide
CID 1526812

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2998962) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1c(NC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is NNLVPGMWKLFZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-18(21(28)25(23(14)2)15-8-4-3-5-9-15)22-19(26)16-10-6-12-24(16)20(27)17-11-7-13-29-17/h3-5,7-9,11,13,16H,6,10,12H2,1-2H3,(H,22,26).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2998962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).