4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole

C19H19ClN2 — CID 166333754

IUPAC4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C)cc1-c1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2/c1-13(2)19-18(12-22(3)21-19)16-6-4-5-15(11-16)14-7-9-17(20)10-8-14/h4-13H,1-3H3
InChIKeyKPJONRBSCZQTJD-UHFFFAOYSA-N
MW310.83 g/mol
LogP5.53
Rot. Bonds3

About 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole

4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole (PubChem CID 166333754) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole
PubChem CID166333754
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C)cc1-c1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2/c1-13(2)19-18(12-22(3)21-19)16-6-4-5-15(11-16)14-7-9-17(20)10-8-14/h4-13H,1-3H3
InChIKeyKPJONRBSCZQTJD-UHFFFAOYSA-N
XLogP5.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.83
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
The IUPAC name of 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole (CID 166333754) is 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole.
What is the SMILES notation for 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
The canonical SMILES for 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole is CC(C)c1nn(C)cc1-c1cccc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
The InChIKey is KPJONRBSCZQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-13(2)19-18(12-22(3)21-19)16-6-4-5-15(11-16)14-7-9-17(20)10-8-14/h4-13H,1-3H3.
What are the key properties of 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole has a molecular weight of 310.83 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)phenyl]-1-methyl-3-propan-2-ylpyrazole is sourced from PubChem (CID 166333754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).