3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide

C20H14Cl3F3N4O4 — CID 19554204

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14Cl3F3N4O4/c1-10-18(23)19(20(24,25)26)28-29(10)5-4-17(31)27-12-7-13(30(32)33)9-14(8-12)34-16-3-2-11(21)6-15(16)22/h2-3,6-9H,4-5H2,1H3,(H,27,31)
InChIKeyDLVFUVWLCRYKBC-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.90
Rot. Bonds7

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide (PubChem CID 19554204) has the molecular formula C20H14Cl3F3N4O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
PubChem CID19554204
Molecular FormulaC20H14Cl3F3N4O4
Molecular Weight537.71 g/mol
Exact Mass536.00
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14Cl3F3N4O4/c1-10-18(23)19(20(24,25)26)28-29(10)5-4-17(31)27-12-7-13(30(32)33)9-14(8-12)34-16-3-2-11(21)6-15(16)22/h2-3,6-9H,4-5H2,1H3,(H,27,31)
InChIKeyDLVFUVWLCRYKBC-UHFFFAOYSA-N
XLogP6.90
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.90
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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19550250
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19564043
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516594
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19554290
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267089
3-[3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506584

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide (CID 19554204) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide?
The InChIKey is DLVFUVWLCRYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N4O4/c1-10-18(23)19(20(24,25)26)28-29(10)5-4-17(31)27-12-7-13(30(32)33)9-14(8-12)34-16-3-2-11(21)6-15(16)22/h2-3,6-9H,4-5H2,1H3,(H,27,31).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide has a molecular weight of 537.71 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19554204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).