1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

C19H15F3N4O4 — CID 19267667

IUPAC1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H15F3N4O4/c1-11-4-3-5-14(6-11)30-15-8-12(7-13(9-15)26(28)29)23-18(27)16-10-17(19(20,21)22)25(2)24-16/h3-10H,1-2H3,(H,23,27)
InChIKeyHVYNJKMIIXAGAU-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.70
Rot. Bonds5

About 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267667) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267667
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H15F3N4O4/c1-11-4-3-5-14(6-11)30-15-8-12(7-13(9-15)26(28)29)23-18(27)16-10-17(19(20,21)22)25(2)24-16/h3-10H,1-2H3,(H,23,27)
InChIKeyHVYNJKMIIXAGAU-UHFFFAOYSA-N
XLogP4.70
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.70
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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Related Compounds

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267669
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477543
5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451804
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531914
N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267596
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19549945
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267667) is 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is HVYNJKMIIXAGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c1-11-4-3-5-14(6-11)30-15-8-12(7-13(9-15)26(28)29)23-18(27)16-10-17(19(20,21)22)25(2)24-16/h3-10H,1-2H3,(H,23,27).
What are the key properties of 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).