5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid

C20H18N4O3S — CID 56869675

IUPAC5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2nccn2Cc2ccc(C(=O)O)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N4O3S/c1-13-17(19(25)24(22(13)2)14-6-4-3-5-7-14)18-21-10-11-23(18)12-15-8-9-16(28-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeySFXOEPBSPWZRKW-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.16
Rot. Bonds5

About 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid

5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 56869675) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID56869675
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2nccn2Cc2ccc(C(=O)O)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N4O3S/c1-13-17(19(25)24(22(13)2)14-6-4-3-5-7-14)18-21-10-11-23(18)12-15-8-9-16(28-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeySFXOEPBSPWZRKW-UHFFFAOYSA-N
XLogP3.16
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 56869675) is 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid is Cc1c(-c2nccn2Cc2ccc(C(=O)O)s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is SFXOEPBSPWZRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-17(19(25)24(22(13)2)14-6-4-3-5-7-14)18-21-10-11-23(18)12-15-8-9-16(28-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27).
What are the key properties of 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 394.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56869675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).