[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate

C14H14FN5O4 — CID 19588708

IUPAC[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate
SMILESCc1nn(C/C(N)=N/OC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14FN5O4/c1-8-13(20(22)23)9(2)19(17-8)7-12(16)18-24-14(21)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,18)
InChIKeyXQULTKBQWWQKFA-UHFFFAOYSA-N
MW335.30 g/mol
LogP1.68
Rot. Bonds5

About [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate

[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate (PubChem CID 19588708) has the molecular formula C14H14FN5O4 and a molecular weight of 335.30 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate
PubChem CID19588708
Molecular FormulaC14H14FN5O4
Molecular Weight335.30 g/mol
Exact Mass335.10
IUPAC Name[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate
SMILESCc1nn(C/C(N)=N/OC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14FN5O4/c1-8-13(20(22)23)9(2)19(17-8)7-12(16)18-24-14(21)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,18)
InChIKeyXQULTKBQWWQKFA-UHFFFAOYSA-N
XLogP1.68
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

3-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzoic acid
CID 839868
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
4-({[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoic acid
CID 1258014
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
N-(Benzoyloxy)-3,5-dimethyl-1H-pyrazole-1-propanimidamide
CID 9581068
[[Amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 2743815
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 9580844
(1Z)-N'-{[(4-methylphenyl)carbonyl]oxy}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
CID 19589624
(1Z)-N'-{[(3-methylphenyl)carbonyl]oxy}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
CID 19589727
(1Z)-N'-{[(2-fluorophenyl)carbonyl]oxy}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
CID 19590433
(1Z)-N'-{[(4-fluorophenyl)carbonyl]oxy}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
CID 19590532

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate?
The IUPAC name of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate (CID 19588708) is [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate is Cc1nn(C/C(N)=N/OC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate?
The InChIKey is XQULTKBQWWQKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O4/c1-8-13(20(22)23)9(2)19(17-8)7-12(16)18-24-14(21)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,18).
What are the key properties of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate?
[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate has a molecular weight of 335.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 19588708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).