4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole

C22H12Cl6N2 — CID 17025515

IUPAC4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole
SMILESCc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H12Cl6N2/c1-11-2-5-14(10-17(11)25)30-22(13-4-7-16(24)19(27)9-13)20(28)21(29-30)12-3-6-15(23)18(26)8-12/h2-10H,1H3
InChIKeyMWXPNIQXRQIWDF-UHFFFAOYSA-N
MW517.07 g/mol
LogP9.44
Rot. Bonds3

About 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole

4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole (PubChem CID 17025515) has the molecular formula C22H12Cl6N2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole
PubChem CID17025515
Molecular FormulaC22H12Cl6N2
Molecular Weight517.07 g/mol
Exact Mass513.91
IUPAC Name4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole
SMILESCc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H12Cl6N2/c1-11-2-5-14(10-17(11)25)30-22(13-4-7-16(24)19(27)9-13)20(28)21(29-30)12-3-6-15(23)18(26)8-12/h2-10H,1H3
InChIKeyMWXPNIQXRQIWDF-UHFFFAOYSA-N
XLogP9.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole?
The IUPAC name of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole (CID 17025515) is 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole.
What is the SMILES notation for 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole?
The canonical SMILES for 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole is Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(Cl)c2-c2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole?
The InChIKey is MWXPNIQXRQIWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl6N2/c1-11-2-5-14(10-17(11)25)30-22(13-4-7-16(24)19(27)9-13)20(28)21(29-30)12-3-6-15(23)18(26)8-12/h2-10H,1H3.
What are the key properties of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole?
4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole has a molecular weight of 517.07 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(3,4-dichlorophenyl)pyrazole is sourced from PubChem (CID 17025515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).