5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole

C20H20ClN3O2 — CID 53235874

IUPAC5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole
SMILESCn1nc(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClN3O2/c1-20(2,3)15-9-5-14(6-10-15)19-17(21)18(22-23(19)4)13-7-11-16(12-8-13)24(25)26/h5-12H,1-4H3
InChIKeyKBDFSDKASCSKIN-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.61
Rot. Bonds3

About 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole

5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole (PubChem CID 53235874) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole
PubChem CID53235874
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole
SMILESCn1nc(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClN3O2/c1-20(2,3)15-9-5-14(6-10-15)19-17(21)18(22-23(19)4)13-7-11-16(12-8-13)24(25)26/h5-12H,1-4H3
InChIKeyKBDFSDKASCSKIN-UHFFFAOYSA-N
XLogP5.61
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole?
The IUPAC name of 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole (CID 53235874) is 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole is Cn1nc(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole?
The InChIKey is KBDFSDKASCSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-20(2,3)15-9-5-14(6-10-15)19-17(21)18(22-23(19)4)13-7-11-16(12-8-13)24(25)26/h5-12H,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole?
5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole has a molecular weight of 369.85 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 53235874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).