4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole

C26H23ClN2O2 — CID 17025443

IUPAC4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3cccc(OC)c3)c(Cl)c2-c2cccc(OC)c2)cc1
InChIInChI=1S/C26H23ClN2O2/c1-4-18-11-13-19(14-12-18)17-29-26(21-8-6-10-23(16-21)31-3)24(27)25(28-29)20-7-5-9-22(15-20)30-2/h4-16H,1,17H2,2-3H3
InChIKeyPCRMIRLPFCSYJG-UHFFFAOYSA-N
MW430.94 g/mol
LogP6.58
Rot. Bonds7

About 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole

4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole (PubChem CID 17025443) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole
PubChem CID17025443
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3cccc(OC)c3)c(Cl)c2-c2cccc(OC)c2)cc1
InChIInChI=1S/C26H23ClN2O2/c1-4-18-11-13-19(14-12-18)17-29-26(21-8-6-10-23(16-21)31-3)24(27)25(28-29)20-7-5-9-22(15-20)30-2/h4-16H,1,17H2,2-3H3
InChIKeyPCRMIRLPFCSYJG-UHFFFAOYSA-N
XLogP6.58
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole?
The IUPAC name of 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole (CID 17025443) is 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole.
What is the SMILES notation for 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole?
The canonical SMILES for 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole is C=Cc1ccc(Cn2nc(-c3cccc(OC)c3)c(Cl)c2-c2cccc(OC)c2)cc1.
What is the InChIKey of 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole?
The InChIKey is PCRMIRLPFCSYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-4-18-11-13-19(14-12-18)17-29-26(21-8-6-10-23(16-21)31-3)24(27)25(28-29)20-7-5-9-22(15-20)30-2/h4-16H,1,17H2,2-3H3.
What are the key properties of 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole?
4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole has a molecular weight of 430.94 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole is sourced from PubChem (CID 17025443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).