4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid

C16H12N4O3S — CID 761739

IUPAC4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C16H12N4O3S/c21-15(13-8-12(18-19-13)14-2-1-7-24-14)20-17-9-10-3-5-11(6-4-10)16(22)23/h1-9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyMODJLDYPIMHSEF-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.60
Rot. Bonds5

About 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid

4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 761739) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
PubChem CID761739
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C16H12N4O3S/c21-15(13-8-12(18-19-13)14-2-1-7-24-14)20-17-9-10-3-5-11(6-4-10)16(22)23/h1-9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyMODJLDYPIMHSEF-UHFFFAOYSA-N
XLogP2.60
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402665
N-[(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 761333
N-[(3-hydroxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2048137
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6891374
N-[(Z)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402476
N-[(E)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6888654
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2047569
N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2321358
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6890728
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6900035
N-(naphthalen-1-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 696745
N-[(Z)-naphthalen-1-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5395131

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid (CID 761739) is 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(C=NNC(=O)c2cc(-c3cccs3)[nH]n2)cc1.
What is the InChIKey of 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is MODJLDYPIMHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-15(13-8-12(18-19-13)14-2-1-7-24-14)20-17-9-10-3-5-11(6-4-10)16(22)23/h1-9H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 340.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 761739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).