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

C13H13FN4O2 — CID 19291796

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O/N=C(\N)c2ccc(F)cc2)cnn1C
InChIInChI=1S/C13H13FN4O2/c1-8-11(7-16-18(8)2)13(19)20-17-12(15)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H2,15,17)
InChIKeyHXZMEUAJMCCEMT-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.34
Rot. Bonds3

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 19291796) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID19291796
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O/N=C(\N)c2ccc(F)cc2)cnn1C
InChIInChI=1S/C13H13FN4O2/c1-8-11(7-16-18(8)2)13(19)20-17-12(15)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H2,15,17)
InChIKeyHXZMEUAJMCCEMT-UHFFFAOYSA-N
XLogP1.34
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.34
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(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19289965
[(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
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-oxopropanoate
CID 19292023
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloroacetate
CID 7363991
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 55495555
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate
CID 19291905
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate (CID 19291796) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)O/N=C(\N)c2ccc(F)cc2)cnn1C.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is HXZMEUAJMCCEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-8-11(7-16-18(8)2)13(19)20-17-12(15)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H2,15,17).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 276.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 19291796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).