3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole

C19H16Cl4N2 — CID 26366731

IUPAC3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C19H16Cl4N2/c1-19(2,3)17-10-16(11-4-6-12(20)7-5-11)25(24-17)18-14(22)8-13(21)9-15(18)23/h4-10H,1-3H3
InChIKeyRVRTYLQOYDVASG-UHFFFAOYSA-N
MW414.16 g/mol
LogP7.45
Rot. Bonds2

About 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole

3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole (PubChem CID 26366731) has the molecular formula C19H16Cl4N2 and a molecular weight of 414.16 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole
PubChem CID26366731
Molecular FormulaC19H16Cl4N2
Molecular Weight414.16 g/mol
Exact Mass412.01
IUPAC Name3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C19H16Cl4N2/c1-19(2,3)17-10-16(11-4-6-12(20)7-5-11)25(24-17)18-14(22)8-13(21)9-15(18)23/h4-10H,1-3H3
InChIKeyRVRTYLQOYDVASG-UHFFFAOYSA-N
XLogP7.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
3-tert-butyl-5-(2-chlorophenyl)-1-phenylpyrazole
CID 58688948
5-(4-chlorophenyl)-3-(difluoromethyl)-1-(4-methylphenyl)pyrazole
CID 143036335
5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole
CID 73293798
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole
CID 50884155
1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole
CID 71661394
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole
CID 140579501
2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine
CID 19586511
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
3,5-ditert-butyl-1-(2-chlorophenyl)pyrazole
CID 43531669

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole (CID 26366731) is 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole is CC(C)(C)c1cc(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole?
The InChIKey is RVRTYLQOYDVASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N2/c1-19(2,3)17-10-16(11-4-6-12(20)7-5-11)25(24-17)18-14(22)8-13(21)9-15(18)23/h4-10H,1-3H3.
What are the key properties of 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole?
3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole has a molecular weight of 414.16 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-chlorophenyl)-1-(2,4,6-trichlorophenyl)pyrazole is sourced from PubChem (CID 26366731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).