N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C20H19FN4O3 — CID 9207770

IUPACN-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C20H19FN4O3/c1-12-4-6-15(7-5-12)11-24-14(3)19(13(2)23-24)20(26)22-16-8-9-17(21)18(10-16)25(27)28/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyZWASZQOXFHTTTH-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.16
Rot. Bonds5

About N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 9207770) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID9207770
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC NameN-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C20H19FN4O3/c1-12-4-6-15(7-5-12)11-24-14(3)19(13(2)23-24)20(26)22-16-8-9-17(21)18(10-16)25(27)28/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyZWASZQOXFHTTTH-UHFFFAOYSA-N
XLogP4.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.16
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-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 24516121
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 94866770
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
1-benzyl-N-(2-fluoro-5-methylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 35599064
1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161885
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690671
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 9207770) is N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C)cc1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is ZWASZQOXFHTTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-12-4-6-15(7-5-12)11-24-14(3)19(13(2)23-24)20(26)22-16-8-9-17(21)18(10-16)25(27)28/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9207770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).