1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole

C18H13Cl2F3N2 — CID 68745288

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)n(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H13Cl2F3N2/c1-11-8-17(13-3-5-14(6-4-13)18(21,22)23)25(24-11)10-12-2-7-15(19)16(20)9-12/h2-9H,10H2,1H3
InChIKeyDCIIYMACTZPPDF-UHFFFAOYSA-N
MW385.22 g/mol
LogP6.23
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole

1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 68745288) has the molecular formula C18H13Cl2F3N2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID68745288
Molecular FormulaC18H13Cl2F3N2
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)n(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H13Cl2F3N2/c1-11-8-17(13-3-5-14(6-4-13)18(21,22)23)25(24-11)10-12-2-7-15(19)16(20)9-12/h2-9H,10H2,1H3
InChIKeyDCIIYMACTZPPDF-UHFFFAOYSA-N
XLogP6.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.22
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole (CID 68745288) is 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole is Cc1cc(-c2ccc(C(F)(F)F)cc2)n(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is DCIIYMACTZPPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2/c1-11-8-17(13-3-5-14(6-4-13)18(21,22)23)25(24-11)10-12-2-7-15(19)16(20)9-12/h2-9H,10H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole?
1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 385.22 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 68745288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).