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

C20H18FN3O4 — CID 9063850

IUPAC(2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCc3ccccc3F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4/c1-13-19(24(26)27)14(2)23(22-13)11-15-7-9-16(10-8-15)20(25)28-12-17-5-3-4-6-18(17)21/h3-10H,11-12H2,1-2H3
InChIKeyQEVMKVRQNFZWPE-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.95
Rot. Bonds6

About (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

(2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 9063850) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID9063850
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCc3ccccc3F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4/c1-13-19(24(26)27)14(2)23(22-13)11-15-7-9-16(10-8-15)20(25)28-12-17-5-3-4-6-18(17)21/h3-10H,11-12H2,1-2H3
InChIKeyQEVMKVRQNFZWPE-UHFFFAOYSA-N
XLogP3.95
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 9063850) is (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)OCc3ccccc3F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is QEVMKVRQNFZWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-13-19(24(26)27)14(2)23(22-13)11-15-7-9-16(10-8-15)20(25)28-12-17-5-3-4-6-18(17)21/h3-10H,11-12H2,1-2H3.
What are the key properties of (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
(2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 383.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 9063850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).