N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide

C21H21ClN4O2S — CID 55871209

IUPACN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
SMILESCc1cc(NC(=O)CCC(=O)N2CCc3sccc3C2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2S/c1-14-11-19(26(24-14)17-4-2-3-16(22)12-17)23-20(27)5-6-21(28)25-9-7-18-15(13-25)8-10-29-18/h2-4,8,10-12H,5-7,9,13H2,1H3,(H,23,27)
InChIKeyOKLQVQUQKBLGLF-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.20
Rot. Bonds5

About N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide

N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide (PubChem CID 55871209) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
PubChem CID55871209
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
SMILESCc1cc(NC(=O)CCC(=O)N2CCc3sccc3C2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2S/c1-14-11-19(26(24-14)17-4-2-3-16(22)12-17)23-20(27)5-6-21(28)25-9-7-18-15(13-25)8-10-29-18/h2-4,8,10-12H,5-7,9,13H2,1H3,(H,23,27)
InChIKeyOKLQVQUQKBLGLF-UHFFFAOYSA-N
XLogP4.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-N-(3-chlorophenyl)-1,6-dimethyl-3-(2-thienyl)-6,7-dihydro-4H-pyrazolo [4,3-c]pyridine-5-carboxamide
CID 121435061
(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-(2-thienyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435143
3-tert-butyl-1-(4-chlorophenyl)-5-[(thiophen-2-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135756431
4-(5-chlorothiophene-2-carbonyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135857466
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 7424073
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methylthiophene-2-carboxamide
CID 2352148
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508970
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 154029252
1-[5-[(5-Chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 154029257
US9687479, 27 1-[(2-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-(2,2-dimethylpropanoyl)-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081103
US9687479, 31 1-[(3-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-(2,2-dimethylpropanoyl)-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081107
US9687479, 35 1-[(4-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-(2,2-dimethylpropanoyl)-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081111

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide (CID 55871209) is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide is Cc1cc(NC(=O)CCC(=O)N2CCc3sccc3C2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The InChIKey is OKLQVQUQKBLGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14-11-19(26(24-14)17-4-2-3-16(22)12-17)23-20(27)5-6-21(28)25-9-7-18-15(13-25)8-10-29-18/h2-4,8,10-12H,5-7,9,13H2,1H3,(H,23,27).
What are the key properties of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide has a molecular weight of 428.95 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide is sourced from PubChem (CID 55871209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).