N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide

C18H15ClN4O4 — CID 999322

IUPACN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O4/c1-11-17(10-22(2)21-11)18(24)20-13-7-14(23(25)26)9-16(8-13)27-15-5-3-12(19)4-6-15/h3-10H,1-2H3,(H,20,24)
InChIKeyQXVKBZAIFHKYDZ-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.33
Rot. Bonds5

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 999322) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID999322
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O4/c1-11-17(10-22(2)21-11)18(24)20-13-7-14(23(25)26)9-16(8-13)27-15-5-3-12(19)4-6-15/h3-10H,1-2H3,(H,20,24)
InChIKeyQXVKBZAIFHKYDZ-UHFFFAOYSA-N
XLogP4.33
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.33
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

1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 998916
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 998366
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1000465
N-{3-(4-fluorophenoxy)-5-nitrophenyl}-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1039827
1-(4-chlorophenyl)-N-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46540351
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
N-(2-chloro-5-methoxyphenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91580996
N-[2-(2-amino-4-chlorophenoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 164004259
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 1767566
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 4865125

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide (CID 999322) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is QXVKBZAIFHKYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-11-17(10-22(2)21-11)18(24)20-13-7-14(23(25)26)9-16(8-13)27-15-5-3-12(19)4-6-15/h3-10H,1-2H3,(H,20,24).
What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide?
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 386.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 999322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).