methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate

C18H13FN4O5 — CID 55892406

IUPACmethyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(-n3cccn3)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN4O5/c1-28-18(25)12-7-11(8-14(9-12)23(26)27)17(24)21-13-3-4-16(15(19)10-13)22-6-2-5-20-22/h2-10H,1H3,(H,21,24)
InChIKeyLGDUJFSXQKDKNM-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.96
Rot. Bonds5

About methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 55892406) has the molecular formula C18H13FN4O5 and a molecular weight of 384.32 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID55892406
Molecular FormulaC18H13FN4O5
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Namemethyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(-n3cccn3)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN4O5/c1-28-18(25)12-7-11(8-14(9-12)23(26)27)17(24)21-13-3-4-16(15(19)10-13)22-6-2-5-20-22/h2-10H,1H3,(H,21,24)
InChIKeyLGDUJFSXQKDKNM-UHFFFAOYSA-N
XLogP2.96
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.96
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 methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate (CID 55892406) is methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(-n3cccn3)c(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is LGDUJFSXQKDKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O5/c1-28-18(25)12-7-11(8-14(9-12)23(26)27)17(24)21-13-3-4-16(15(19)10-13)22-6-2-5-20-22/h2-10H,1H3,(H,21,24).
What are the key properties of methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 384.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55892406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).