[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

C18H16N4O2 — CID 19290151

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O/N=C(\N)c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C18H16N4O2/c1-12-7-9-13(10-8-12)15-11-16(21-20-15)18(23)24-22-17(19)14-5-3-2-4-6-14/h2-11H,1H3,(H2,19,22)(H,20,21)
InChIKeyJKTPKMYHFNYMNQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.86
Rot. Bonds4

About [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 19290151) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID19290151
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O/N=C(\N)c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C18H16N4O2/c1-12-7-9-13(10-8-12)15-11-16(21-20-15)18(23)24-22-17(19)14-5-3-2-4-6-14/h2-11H,1H3,(H2,19,22)(H,20,21)
InChIKeyJKTPKMYHFNYMNQ-UHFFFAOYSA-N
XLogP2.86
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 19296166
3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid
CID 71564491
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
[[amino-(3-methylphenyl)methylidene]amino] 2-phenylquinoline-4-carboxylate
CID 2296835
ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
N'-(3-methylbenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 26823847
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (CID 19290151) is [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is Cc1ccc(-c2cc(C(=O)O/N=C(\N)c3ccccc3)[nH]n2)cc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is JKTPKMYHFNYMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-7-9-13(10-8-12)15-11-16(21-20-15)18(23)24-22-17(19)14-5-3-2-4-6-14/h2-11H,1H3,(H2,19,22)(H,20,21).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 19290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).