[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C17H14N4O3S — CID 3730007

IUPAC[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)NN=Cc2cccc(OC(=O)c3cccs3)c2)n[nH]1
InChIInChI=1S/C17H14N4O3S/c1-11-8-14(20-19-11)16(22)21-18-10-12-4-2-5-13(9-12)24-17(23)15-6-3-7-25-15/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeyVJZIFOCZOKUFBH-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.76
Rot. Bonds5

About [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 3730007) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID3730007
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)NN=Cc2cccc(OC(=O)c3cccs3)c2)n[nH]1
InChIInChI=1S/C17H14N4O3S/c1-11-8-14(20-19-11)16(22)21-18-10-12-4-2-5-13(9-12)24-17(23)15-6-3-7-25-15/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeyVJZIFOCZOKUFBH-UHFFFAOYSA-N
XLogP2.76
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 7369655
[3-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5453726
N-[(3-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5105214
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603
[4-[(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1356844
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4675740
N-[(3-hydroxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2048137
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3736032
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6900035

Frequently Asked Questions

What is the IUPAC name of [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 3730007) is [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1cc(C(=O)NN=Cc2cccc(OC(=O)c3cccs3)c2)n[nH]1.
What is the InChIKey of [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is VJZIFOCZOKUFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-11-8-14(20-19-11)16(22)21-18-10-12-4-2-5-13(9-12)24-17(23)15-6-3-7-25-15/h2-10H,1H3,(H,19,20)(H,21,22).
What are the key properties of [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3730007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).