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

C11H10ClN3O2 — CID 71501870

IUPAC5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
SMILESCc1nn(C)c(Cl)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10ClN3O2/c1-7-10(11(12)14(2)13-7)8-3-5-9(6-4-8)15(16)17/h3-6H,1-2H3
InChIKeyHZIYBWDAUFFYFR-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.96
Rot. Bonds2

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

5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole (PubChem CID 71501870) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
PubChem CID71501870
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
SMILESCc1nn(C)c(Cl)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10ClN3O2/c1-7-10(11(12)14(2)13-7)8-3-5-9(6-4-8)15(16)17/h3-6H,1-2H3
InChIKeyHZIYBWDAUFFYFR-UHFFFAOYSA-N
XLogP2.96
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.96
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

2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274875
9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274827
1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one
CID 15578882
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208
5-chloro-1,3-dimethyl-4-naphthalen-2-ylpyrazole
CID 71502219
5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole
CID 53235874
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
4-chloro-1,3-dimethyl-7-nitropyrazolo[3,4-b]quinoline
CID 124927414
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole?
The IUPAC name of 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole (CID 71501870) is 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole?
The canonical SMILES for 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole is Cc1nn(C)c(Cl)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole?
The InChIKey is HZIYBWDAUFFYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-7-10(11(12)14(2)13-7)8-3-5-9(6-4-8)15(16)17/h3-6H,1-2H3.
What are the key properties of 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole?
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole has a molecular weight of 251.67 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 71501870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).