4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate

C25H22N3O3S- — CID 2121570

IUPAC4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C25H23N3O3S/c29-23(13-14-24(30)31)27(16-19-8-3-1-4-9-19)17-20-18-28(21-10-5-2-6-11-21)26-25(20)22-12-7-15-32-22/h1-12,15,18H,13-14,16-17H2,(H,30,31)/p-1
InChIKeyCAJZLKKHVFKGMV-UHFFFAOYSA-M
MW444.54 g/mol
LogP3.66
Rot. Bonds9

About 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate

4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate (PubChem CID 2121570) has the molecular formula C25H22N3O3S- and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate
PubChem CID2121570
Molecular FormulaC25H22N3O3S-
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC Name4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C25H23N3O3S/c29-23(13-14-24(30)31)27(16-19-8-3-1-4-9-19)17-20-18-28(21-10-5-2-6-11-21)26-25(20)22-12-7-15-32-22/h1-12,15,18H,13-14,16-17H2,(H,30,31)/p-1
InChIKeyCAJZLKKHVFKGMV-UHFFFAOYSA-M
XLogP3.66
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea
CID 46260891
N,2-dimethyl-3-(methylamino)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119689520
N-methyl-6-oxo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
CID 39948564
1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 4048100
N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 112844915
N-benzyl-1-phenyl-N-(2-phenylethyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42351837
N-(naphthalen-1-ylmethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 10341461
3-cyano-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17468663
1-(2-chlorophenyl)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]methanamine
CID 20886134
N-ethyl-N,1-diphenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2308237
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate?
The IUPAC name of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate (CID 2121570) is 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate is O=C([O-])CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate?
The InChIKey is CAJZLKKHVFKGMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N3O3S/c29-23(13-14-24(30)31)27(16-19-8-3-1-4-9-19)17-20-18-28(21-10-5-2-6-11-21)26-25(20)22-12-7-15-32-22/h1-12,15,18H,13-14,16-17H2,(H,30,31)/p-1.
What are the key properties of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate?
4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate has a molecular weight of 444.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 2121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).