1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole

C17H13ClN4O4 — CID 50884209

IUPAC1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4/c1-10-17(12-4-3-5-14(8-12)21(23)24)11(2)20(19-10)13-6-7-16(22(25)26)15(18)9-13/h3-9H,1-2H3
InChIKeyZTPOEHMYTQMEHJ-UHFFFAOYSA-N
MW372.77 g/mol
LogP4.63
Rot. Bonds4

About 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole

1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole (PubChem CID 50884209) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
PubChem CID50884209
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4/c1-10-17(12-4-3-5-14(8-12)21(23)24)11(2)20(19-10)13-6-7-16(22(25)26)15(18)9-13/h3-9H,1-2H3
InChIKeyZTPOEHMYTQMEHJ-UHFFFAOYSA-N
XLogP4.63
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 54.63
H-Bond Donors ≤ 50
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-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208
1,4-bis(3,4-dichlorophenyl)-3,5-dimethylpyrazole
CID 50884234
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
CID 173315914
5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
CID 50884407
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
CID 91006237
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole (CID 50884209) is 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole is Cc1nn(-c2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
The InChIKey is ZTPOEHMYTQMEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-10-17(12-4-3-5-14(8-12)21(23)24)11(2)20(19-10)13-6-7-16(22(25)26)15(18)9-13/h3-9H,1-2H3.
What are the key properties of 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole?
1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole has a molecular weight of 372.77 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole is sourced from PubChem (CID 50884209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).