4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H14ClF3N4O4 — CID 19481619

IUPAC4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2c(Cl)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClF3N4O4/c1-10-5-3-4-6-14(10)31-13-8-11(7-12(9-13)27(29)30)24-18(28)16-15(20)17(19(21,22)23)25-26(16)2/h3-9H,1-2H3,(H,24,28)
InChIKeyWAQCMNRFYCSISL-UHFFFAOYSA-N
MW454.79 g/mol
LogP5.35
Rot. Bonds5

About 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481619) has the molecular formula C19H14ClF3N4O4 and a molecular weight of 454.79 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481619
Molecular FormulaC19H14ClF3N4O4
Molecular Weight454.79 g/mol
Exact Mass454.07
IUPAC Name4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2c(Cl)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClF3N4O4/c1-10-5-3-4-6-14(10)31-13-8-11(7-12(9-13)27(29)30)24-18(28)16-15(20)17(19(21,22)23)25-26(16)2/h3-9H,1-2H3,(H,24,28)
InChIKeyWAQCMNRFYCSISL-UHFFFAOYSA-N
XLogP5.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 55.35
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

4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481033
4-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481124
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449406
4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481151
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
CID 19554204

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481619) is 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2c(Cl)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WAQCMNRFYCSISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O4/c1-10-5-3-4-6-14(10)31-13-8-11(7-12(9-13)27(29)30)24-18(28)16-15(20)17(19(21,22)23)25-26(16)2/h3-9H,1-2H3,(H,24,28).
What are the key properties of 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 454.79 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).