N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide

C19H17FN4O3 — CID 19408260

IUPACN-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17FN4O3/c1-12-18(21-19(25)14-7-9-16(10-8-14)24(26)27)13(2)23(22-12)11-15-5-3-4-6-17(15)20/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyWUSHSTIJJKRFDS-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.85
Rot. Bonds5

About N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide

N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide (PubChem CID 19408260) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
PubChem CID19408260
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17FN4O3/c1-12-18(21-19(25)14-7-9-16(10-8-14)24(26)27)13(2)23(22-12)11-15-5-3-4-6-17(15)20/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyWUSHSTIJJKRFDS-UHFFFAOYSA-N
XLogP3.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
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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Related Compounds

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylbenzoyl)benzamide
CID 19408227
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530570
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408066
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide (CID 19408260) is N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide is Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
The InChIKey is WUSHSTIJJKRFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-12-18(21-19(25)14-7-9-16(10-8-14)24(26)27)13(2)23(22-12)11-15-5-3-4-6-17(15)20/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide?
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide has a molecular weight of 368.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 19408260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).