3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole

C29H32N2O4 — CID 17025034

IUPAC3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
SMILESCCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccc(C)cc2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H32N2O4/c1-7-23-28(21-12-14-24(32-3)26(16-21)34-5)30-31(18-20-10-8-19(2)9-11-20)29(23)22-13-15-25(33-4)27(17-22)35-6/h8-17H,7,18H2,1-6H3
InChIKeyGXVBUVDNHUZDET-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.17
Rot. Bonds9

About 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole

3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole (PubChem CID 17025034) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
PubChem CID17025034
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
SMILESCCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccc(C)cc2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H32N2O4/c1-7-23-28(21-12-14-24(32-3)26(16-21)34-5)30-31(18-20-10-8-19(2)9-11-20)29(23)22-13-15-25(33-4)27(17-22)35-6/h8-17H,7,18H2,1-6H3
InChIKeyGXVBUVDNHUZDET-UHFFFAOYSA-N
XLogP6.17
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole (CID 17025034) is 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole is CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2ccc(C)cc2)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole?
The InChIKey is GXVBUVDNHUZDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-7-23-28(21-12-14-24(32-3)26(16-21)34-5)30-31(18-20-10-8-19(2)9-11-20)29(23)22-13-15-25(33-4)27(17-22)35-6/h8-17H,7,18H2,1-6H3.
What are the key properties of 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole?
3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole has a molecular weight of 472.59 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 17025034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).