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

C14H13FN4O5 — CID 2819219

IUPAC[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
SMILESCc1nn(CC(=O)NOC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13FN4O5/c1-8-13(19(22)23)9(2)18(16-8)7-12(20)17-24-14(21)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,17,20)
InChIKeyMVCWBWUBNPXCCP-UHFFFAOYSA-N
MW336.28 g/mol
LogP1.44
Rot. Bonds4

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

[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate (PubChem CID 2819219) has the molecular formula C14H13FN4O5 and a molecular weight of 336.28 g/mol. Its IUPAC name is [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
PubChem CID2819219
Molecular FormulaC14H13FN4O5
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC Name[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
SMILESCc1nn(CC(=O)NOC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13FN4O5/c1-8-13(19(22)23)9(2)18(16-8)7-12(20)17-24-14(21)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,17,20)
InChIKeyMVCWBWUBNPXCCP-UHFFFAOYSA-N
XLogP1.44
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate?
The IUPAC name of [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate (CID 2819219) is [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate.
What is the SMILES notation for [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate?
The canonical SMILES for [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate is Cc1nn(CC(=O)NOC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate?
The InChIKey is MVCWBWUBNPXCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O5/c1-8-13(19(22)23)9(2)18(16-8)7-12(20)17-24-14(21)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,17,20).
What are the key properties of [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate?
[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate has a molecular weight of 336.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate is sourced from PubChem (CID 2819219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).