N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide

C16H19FN4O3 — CID 122145935

IUPACN-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N(Cc2ccc(F)cc2)C(C)(C)C)n1
InChIInChI=1S/C16H19FN4O3/c1-16(2,3)20(9-11-5-7-12(17)8-6-11)15(22)14-13(21(23)24)10-19(4)18-14/h5-8,10H,9H2,1-4H3
InChIKeyIRYPJSMEUBYAHN-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.91
Rot. Bonds4

About N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 122145935) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID122145935
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC NameN-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N(Cc2ccc(F)cc2)C(C)(C)C)n1
InChIInChI=1S/C16H19FN4O3/c1-16(2,3)20(9-11-5-7-12(17)8-6-11)15(22)14-13(21(23)24)10-19(4)18-14/h5-8,10H,9H2,1-4H3
InChIKeyIRYPJSMEUBYAHN-UHFFFAOYSA-N
XLogP2.91
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 122145935) is N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)N(Cc2ccc(F)cc2)C(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is IRYPJSMEUBYAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-16(2,3)20(9-11-5-7-12(17)8-6-11)15(22)14-13(21(23)24)10-19(4)18-14/h5-8,10H,9H2,1-4H3.
What are the key properties of N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 334.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 122145935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).