N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C24H18Cl2N4O4 — CID 19477603

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H18Cl2N4O4/c1-14-23(15(2)29(28-14)18-6-4-3-5-7-18)24(31)27-17-11-19(30(32)33)13-20(12-17)34-22-9-8-16(25)10-21(22)26/h3-13H,1-2H3,(H,27,31)
InChIKeyVJZYBUGCZNWMIJ-UHFFFAOYSA-N
MW497.34 g/mol
LogP6.75
Rot. Bonds6

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 19477603) has the molecular formula C24H18Cl2N4O4 and a molecular weight of 497.34 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID19477603
Molecular FormulaC24H18Cl2N4O4
Molecular Weight497.34 g/mol
Exact Mass496.07
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H18Cl2N4O4/c1-14-23(15(2)29(28-14)18-6-4-3-5-7-18)24(31)27-17-11-19(30(32)33)13-20(12-17)34-22-9-8-16(25)10-21(22)26/h3-13H,1-2H3,(H,27,31)
InChIKeyVJZYBUGCZNWMIJ-UHFFFAOYSA-N
XLogP6.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 56.75
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]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473415
5-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19473414
ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267089
5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 3959111
3-[3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506584
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516594
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
CID 19554204
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19466120

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 19477603) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is VJZYBUGCZNWMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4/c1-14-23(15(2)29(28-14)18-6-4-3-5-7-18)24(31)27-17-11-19(30(32)33)13-20(12-17)34-22-9-8-16(25)10-21(22)26/h3-13H,1-2H3,(H,27,31).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 497.34 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).