1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole

C24H21ClN2O2 — CID 19587127

IUPAC1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)c(-c2ccccc2OC)c1Cl
InChIInChI=1S/C24H21ClN2O2/c1-28-20-14-8-6-12-18(20)23-22(25)24(19-13-7-9-15-21(19)29-2)27(26-23)16-17-10-4-3-5-11-17/h3-15H,16H2,1-2H3
InChIKeyOIPYHQMGPPXQGR-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.94
Rot. Bonds6

About 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole

1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole (PubChem CID 19587127) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole
PubChem CID19587127
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)c(-c2ccccc2OC)c1Cl
InChIInChI=1S/C24H21ClN2O2/c1-28-20-14-8-6-12-18(20)23-22(25)24(19-13-7-9-15-21(19)29-2)27(26-23)16-17-10-4-3-5-11-17/h3-15H,16H2,1-2H3
InChIKeyOIPYHQMGPPXQGR-UHFFFAOYSA-N
XLogP5.94
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole?
The IUPAC name of 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole (CID 19587127) is 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole?
The canonical SMILES for 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole is COc1ccccc1-c1nn(Cc2ccccc2)c(-c2ccccc2OC)c1Cl.
What is the InChIKey of 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole?
The InChIKey is OIPYHQMGPPXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-28-20-14-8-6-12-18(20)23-22(25)24(19-13-7-9-15-21(19)29-2)27(26-23)16-17-10-4-3-5-11-17/h3-15H,16H2,1-2H3.
What are the key properties of 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole?
1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole has a molecular weight of 404.90 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole is sourced from PubChem (CID 19587127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).