3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole

C18H25ClN2 — CID 63404887

IUPAC3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H25ClN2/c1-17(2,3)15-11-16(18(4,5)6)21(20-15)12-13-7-9-14(19)10-8-13/h7-11H,12H2,1-6H3
InChIKeyDINQOKXDKVZAAR-UHFFFAOYSA-N
MW304.86 g/mol
LogP5.18
Rot. Bonds2

About 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole

3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole (PubChem CID 63404887) has the molecular formula C18H25ClN2 and a molecular weight of 304.86 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole
PubChem CID63404887
Molecular FormulaC18H25ClN2
Molecular Weight304.86 g/mol
Exact Mass304.17
IUPAC Name3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H25ClN2/c1-17(2,3)15-11-16(18(4,5)6)21(20-15)12-13-7-9-14(19)10-8-13/h7-11H,12H2,1-6H3
InChIKeyDINQOKXDKVZAAR-UHFFFAOYSA-N
XLogP5.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole?
The IUPAC name of 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole (CID 63404887) is 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole?
The canonical SMILES for 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole is CC(C)(C)c1cc(C(C)(C)C)n(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole?
The InChIKey is DINQOKXDKVZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-17(2,3)15-11-16(18(4,5)6)21(20-15)12-13-7-9-14(19)10-8-13/h7-11H,12H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole?
3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole has a molecular weight of 304.86 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole is sourced from PubChem (CID 63404887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).