4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole

C26H23Cl2FN2O4 — CID 17025026

IUPAC4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C26H23Cl2FN2O4/c1-32-20-10-8-15(12-22(20)34-3)25-24(28)26(16-9-11-21(33-2)23(13-16)35-4)31(30-25)14-17-18(27)6-5-7-19(17)29/h5-13H,14H2,1-4H3
InChIKeyIKDMRWKJOFXRIV-UHFFFAOYSA-N
MW517.38 g/mol
LogP6.75
Rot. Bonds8

About 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole

4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole (PubChem CID 17025026) has the molecular formula C26H23Cl2FN2O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
PubChem CID17025026
Molecular FormulaC26H23Cl2FN2O4
Molecular Weight517.38 g/mol
Exact Mass516.10
IUPAC Name4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C26H23Cl2FN2O4/c1-32-20-10-8-15(12-22(20)34-3)25-24(28)26(16-9-11-21(33-2)23(13-16)35-4)31(30-25)14-17-18(27)6-5-7-19(17)29/h5-13H,14H2,1-4H3
InChIKeyIKDMRWKJOFXRIV-UHFFFAOYSA-N
XLogP6.75
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The IUPAC name of 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole (CID 17025026) is 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole.
What is the SMILES notation for 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The canonical SMILES for 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole is COc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC.
What is the InChIKey of 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The InChIKey is IKDMRWKJOFXRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O4/c1-32-20-10-8-15(12-22(20)34-3)25-24(28)26(16-9-11-21(33-2)23(13-16)35-4)31(30-25)14-17-18(27)6-5-7-19(17)29/h5-13H,14H2,1-4H3.
What are the key properties of 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole has a molecular weight of 517.38 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole is sourced from PubChem (CID 17025026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).