5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole

C14H17ClN2 — CID 20982101

IUPAC5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole
SMILESCc1cnn(-c2ccc(Cl)cc2)c1C(C)(C)C
InChIInChI=1S/C14H17ClN2/c1-10-9-16-17(13(10)14(2,3)4)12-7-5-11(15)6-8-12/h5-9H,1-4H3
InChIKeyRGWHUKIRZFSMGS-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.13
Rot. Bonds1

About 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole

5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole (PubChem CID 20982101) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole
PubChem CID20982101
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole
SMILESCc1cnn(-c2ccc(Cl)cc2)c1C(C)(C)C
InChIInChI=1S/C14H17ClN2/c1-10-9-16-17(13(10)14(2,3)4)12-7-5-11(15)6-8-12/h5-9H,1-4H3
InChIKeyRGWHUKIRZFSMGS-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole?
The IUPAC name of 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole (CID 20982101) is 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole?
The canonical SMILES for 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole is Cc1cnn(-c2ccc(Cl)cc2)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole?
The InChIKey is RGWHUKIRZFSMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-10-9-16-17(13(10)14(2,3)4)12-7-5-11(15)6-8-12/h5-9H,1-4H3.
What are the key properties of 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole?
5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole has a molecular weight of 248.76 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-chlorophenyl)-4-methylpyrazole is sourced from PubChem (CID 20982101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).