4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C17H14FN3O3S — CID 46183891

IUPAC4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCn1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)n1
InChIInChI=1S/C17H14FN3O3S/c1-2-21-7-6-13(20-21)12-9-25-16(14(12)17(23)24)19-15(22)10-4-3-5-11(18)8-10/h3-9H,2H2,1H3,(H,19,22)(H,23,24)
InChIKeyMBPAZOILOQEJFO-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.72
Rot. Bonds5

About 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 46183891) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID46183891
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCn1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)n1
InChIInChI=1S/C17H14FN3O3S/c1-2-21-7-6-13(20-21)12-9-25-16(14(12)17(23)24)19-15(22)10-4-3-5-11(18)8-10/h3-9H,2H2,1H3,(H,19,22)(H,23,24)
InChIKeyMBPAZOILOQEJFO-UHFFFAOYSA-N
XLogP3.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
4-({[1-(2-cyanoethyl)-3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2471330
5-[5-[[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]carbamoyl]thiophen-2-yl]-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 155528238
1-Phenyl-3-(thiophen-3-yl)-1h-pyrazole-4-carboxylic acid
CID 55032666
methyl 4,5-dimethyl-2-(1-methyl-1H-pyrazole-3-amido)thiophene-3-carboxylate
CID 25284714
methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44116447
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 841820
2-{[1-(5-Fluoro-2-methylbenzoyl)-1H-pyrazole-3-carbonyl]amino}-thiophene-3-carboxylic acid methyl ester
CID 9843200
4-[1-(4-Chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183639
4-(2,5-Dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183642
4-(3,5-Dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183889
Methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
CID 46183892

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 46183891) is 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is CCn1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)n1.
What is the InChIKey of 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MBPAZOILOQEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-2-21-7-6-13(20-21)12-9-25-16(14(12)17(23)24)19-15(22)10-4-3-5-11(18)8-10/h3-9H,2H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46183891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).