1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole

C22H12Cl6N2 — CID 17025529

IUPAC1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H12Cl6N2/c1-11-21(12-2-5-15(24)17(26)8-12)29-30(20-7-4-14(23)10-19(20)28)22(11)13-3-6-16(25)18(27)9-13/h2-10H,1H3
InChIKeyVPMPCWMCLHXXJA-UHFFFAOYSA-N
MW517.07 g/mol
LogP9.44
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole

1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole (PubChem CID 17025529) has the molecular formula C22H12Cl6N2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole
PubChem CID17025529
Molecular FormulaC22H12Cl6N2
Molecular Weight517.07 g/mol
Exact Mass513.91
IUPAC Name1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H12Cl6N2/c1-11-21(12-2-5-15(24)17(26)8-12)29-30(20-7-4-14(23)10-19(20)28)22(11)13-3-6-16(25)18(27)9-13/h2-10H,1H3
InChIKeyVPMPCWMCLHXXJA-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 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole?
The IUPAC name of 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole (CID 17025529) is 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole is Cc1c(-c2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole?
The InChIKey is VPMPCWMCLHXXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl6N2/c1-11-21(12-2-5-15(24)17(26)8-12)29-30(20-7-4-14(23)10-19(20)28)22(11)13-3-6-16(25)18(27)9-13/h2-10H,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole?
1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole 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 1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole is sourced from PubChem (CID 17025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).