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

C26H25ClN2 — CID 19587425

IUPAC1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(Cc3ccc(Cl)cc3)n2)cc1C
InChIInChI=1S/C26H25ClN2/c1-17-5-9-22(13-19(17)3)25-15-26(23-10-6-18(2)20(4)14-23)29(28-25)16-21-7-11-24(27)12-8-21/h5-15H,16H2,1-4H3
InChIKeyIRNNNNZRYOYPMX-UHFFFAOYSA-N
MW400.95 g/mol
LogP7.15
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole (PubChem CID 19587425) has the molecular formula C26H25ClN2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
PubChem CID19587425
Molecular FormulaC26H25ClN2
Molecular Weight400.95 g/mol
Exact Mass400.17
IUPAC Name1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(Cc3ccc(Cl)cc3)n2)cc1C
InChIInChI=1S/C26H25ClN2/c1-17-5-9-22(13-19(17)3)25-15-26(23-10-6-18(2)20(4)14-23)29(28-25)16-21-7-11-24(27)12-8-21/h5-15H,16H2,1-4H3
InChIKeyIRNNNNZRYOYPMX-UHFFFAOYSA-N
XLogP7.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 57.15
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)pyrazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole (CID 19587425) is 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole is Cc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(Cc3ccc(Cl)cc3)n2)cc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
The InChIKey is IRNNNNZRYOYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2/c1-17-5-9-22(13-19(17)3)25-15-26(23-10-6-18(2)20(4)14-23)29(28-25)16-21-7-11-24(27)12-8-21/h5-15H,16H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole has a molecular weight of 400.95 g/mol, XLogP of 7.15, 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)pyrazole is sourced from PubChem (CID 19587425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).