[2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

C20H17FN4O5 — CID 1342296

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C20H17FN4O5/c1-13-10-18(25(28)29)23-24(13)11-14-6-8-15(9-7-14)20(27)30-12-19(26)22-17-5-3-2-4-16(17)21/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeyXXHPTSJCIDIMMD-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.08
Rot. Bonds7

About [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

[2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 1342296) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID1342296
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C20H17FN4O5/c1-13-10-18(25(28)29)23-24(13)11-14-6-8-15(9-7-14)20(27)30-12-19(26)22-17-5-3-2-4-16(17)21/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeyXXHPTSJCIDIMMD-UHFFFAOYSA-N
XLogP3.08
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 12005080
Methyl 2-[4-(5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 5054321
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
[2-(4-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4884963
methyl 4-({[1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrazol-3-yl]amino}carbonyl)benzoate
CID 6458805
2-(5-Benzamido-3-methylpyrazol-1-yl)ethyl benzoate
CID 2320463
Methyl 4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 590856
methyl 2-{[(5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 749617
2-(5-Anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate
CID 2363280
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 2901022
[2-[(5-Methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 7758782
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792571

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (CID 1342296) is [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is XXHPTSJCIDIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c1-13-10-18(25(28)29)23-24(13)11-14-6-8-15(9-7-14)20(27)30-12-19(26)22-17-5-3-2-4-16(17)21/h2-10H,11-12H2,1H3,(H,22,26).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 412.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 1342296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).