[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C20H18FN5O4 — CID 19291849

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN5O4/c1-12-18(26(28)29)13(2)25(23-12)11-14-4-3-5-16(10-14)20(27)30-24-19(22)15-6-8-17(21)9-7-15/h3-10H,11H2,1-2H3,(H2,22,24)
InChIKeyMXCJJKLTYNUALS-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.07
Rot. Bonds6

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 19291849) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID19291849
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN5O4/c1-12-18(26(28)29)13(2)25(23-12)11-14-4-3-5-16(10-14)20(27)30-24-19(22)15-6-8-17(21)9-7-15/h3-10H,11H2,1-2H3,(H2,22,24)
InChIKeyMXCJJKLTYNUALS-UHFFFAOYSA-N
XLogP3.07
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.07
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
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 1769894
(2-Fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063850
(3-Fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063930
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate
CID 19290239
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19291839
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19291875
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 19291943
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19291949
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19291995

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 19291849) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is MXCJJKLTYNUALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-12-18(26(28)29)13(2)25(23-12)11-14-4-3-5-16(10-14)20(27)30-24-19(22)15-6-8-17(21)9-7-15/h3-10H,11H2,1-2H3,(H2,22,24).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 411.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19291849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).