4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole

C24H27ClN2O4 — CID 19587515

IUPAC4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(C3CCCC3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C24H27ClN2O4/c1-28-18-11-9-15(13-20(18)30-3)23-22(25)24(27(26-23)17-7-5-6-8-17)16-10-12-19(29-2)21(14-16)31-4/h9-14,17H,5-8H2,1-4H3
InChIKeyKJLYZQYDGPHCLC-UHFFFAOYSA-N
MW442.94 g/mol
LogP6.02
Rot. Bonds7

About 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole

4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole (PubChem CID 19587515) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole
PubChem CID19587515
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(C3CCCC3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C24H27ClN2O4/c1-28-18-11-9-15(13-20(18)30-3)23-22(25)24(27(26-23)17-7-5-6-8-17)16-10-12-19(29-2)21(14-16)31-4/h9-14,17H,5-8H2,1-4H3
InChIKeyKJLYZQYDGPHCLC-UHFFFAOYSA-N
XLogP6.02
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The IUPAC name of 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole (CID 19587515) is 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole.
What is the SMILES notation for 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The canonical SMILES for 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole is COc1ccc(-c2nn(C3CCCC3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC.
What is the InChIKey of 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The InChIKey is KJLYZQYDGPHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-28-18-11-9-15(13-20(18)30-3)23-22(25)24(27(26-23)17-7-5-6-8-17)16-10-12-19(29-2)21(14-16)31-4/h9-14,17H,5-8H2,1-4H3.
What are the key properties of 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole has a molecular weight of 442.94 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole is sourced from PubChem (CID 19587515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).