[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate

C13H14N4O2 — CID 19289965

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O/N=C(\N)c2ccccc2)cnn1C
InChIInChI=1S/C13H14N4O2/c1-9-11(8-15-17(9)2)13(18)19-16-12(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,16)
InChIKeyYXNADESKDUMWRQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.21
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 19289965) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID19289965
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O/N=C(\N)c2ccccc2)cnn1C
InChIInChI=1S/C13H14N4O2/c1-9-11(8-15-17(9)2)13(18)19-16-12(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,16)
InChIKeyYXNADESKDUMWRQ-UHFFFAOYSA-N
XLogP1.21
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19291796
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
(2-methoxyphenyl) 1,5-dimethylpyrazole-4-carboxylate
CID 47137693
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(Z)-[amino(phenyl)methylidene]amino] 2-(4-chloro-5-methylpyrazol-1-yl)acetate
CID 19290062
[phenyl(pyridin-4-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
CID 51097573
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate (CID 19289965) is [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)O/N=C(\N)c2ccccc2)cnn1C.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is YXNADESKDUMWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-11(8-15-17(9)2)13(18)19-16-12(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,16).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 19289965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).