1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole

C27H27ClN2 — CID 19587205

IUPAC1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C27H27ClN2/c1-17-6-10-23(14-19(17)3)26-21(5)27(24-11-7-18(2)20(4)15-24)30(29-26)16-22-8-12-25(28)13-9-22/h6-15H,16H2,1-5H3
InChIKeyKKVARCOJAANCQR-UHFFFAOYSA-N
MW414.98 g/mol
LogP7.46
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole

1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole (PubChem CID 19587205) has the molecular formula C27H27ClN2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
PubChem CID19587205
Molecular FormulaC27H27ClN2
Molecular Weight414.98 g/mol
Exact Mass414.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C27H27ClN2/c1-17-6-10-23(14-19(17)3)26-21(5)27(24-11-7-18(2)20(4)15-24)30(29-26)16-22-8-12-25(28)13-9-22/h6-15H,16H2,1-5H3
InChIKeyKKVARCOJAANCQR-UHFFFAOYSA-N
XLogP7.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole (CID 19587205) is 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole is Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(-c3ccc(C)c(C)c3)c2C)cc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
The InChIKey is KKVARCOJAANCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2/c1-17-6-10-23(14-19(17)3)26-21(5)27(24-11-7-18(2)20(4)15-24)30(29-26)16-22-8-12-25(28)13-9-22/h6-15H,16H2,1-5H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole has a molecular weight of 414.98 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole is sourced from PubChem (CID 19587205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).