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

C17H13Cl2N3O2 — CID 50884208

IUPAC4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O2/c1-10-17(12-3-8-15(18)16(19)9-12)11(2)21(20-10)13-4-6-14(7-5-13)22(23)24/h3-9H,1-2H3
InChIKeyPPZASBUZSDIWLK-UHFFFAOYSA-N
MW362.22 g/mol
LogP5.37
Rot. Bonds3

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

4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole (PubChem CID 50884208) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
PubChem CID50884208
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O2/c1-10-17(12-3-8-15(18)16(19)9-12)11(2)21(20-10)13-4-6-14(7-5-13)22(23)24/h3-9H,1-2H3
InChIKeyPPZASBUZSDIWLK-UHFFFAOYSA-N
XLogP5.37
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.22
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bis(3,4-dichlorophenyl)-3,5-dimethylpyrazole
CID 50884234
1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 50884209
1-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole
CID 50884155
5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
CID 50884407
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
6-(4-chlorophenyl)-3-methyl-1-(4-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine
CID 10713973
4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde
CID 155979843
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
3-methyl-1,6-bis(4-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine
CID 10762124
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 78830728

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole (CID 50884208) is 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is PPZASBUZSDIWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c1-10-17(12-3-8-15(18)16(19)9-12)11(2)21(20-10)13-4-6-14(7-5-13)22(23)24/h3-9H,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 362.22 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 50884208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).