1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide

C19H17FN4O4 — CID 5304447

IUPAC1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2F)cc1
InChIInChI=1S/C19H17FN4O4/c1-28-15-8-6-13(7-9-15)11-21-19(25)17-10-18(24(26)27)22-23(17)12-14-4-2-3-5-16(14)20/h2-10H,11-12H2,1H3,(H,21,25)
InChIKeyCWPJOMWQFDGVLA-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.92
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide

1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide (PubChem CID 5304447) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide
PubChem CID5304447
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2F)cc1
InChIInChI=1S/C19H17FN4O4/c1-28-15-8-6-13(7-9-15)11-21-19(25)17-10-18(24(26)27)22-23(17)12-14-4-2-3-5-16(14)20/h2-10H,11-12H2,1H3,(H,21,25)
InChIKeyCWPJOMWQFDGVLA-UHFFFAOYSA-N
XLogP2.92
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide (CID 5304447) is 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide is COc1ccc(CNC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide?
The InChIKey is CWPJOMWQFDGVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-28-15-8-6-13(7-9-15)11-21-19(25)17-10-18(24(26)27)22-23(17)12-14-4-2-3-5-16(14)20/h2-10H,11-12H2,1H3,(H,21,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide has a molecular weight of 384.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 5304447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).