1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole

C15H17ClF2N2O2 — CID 54151141

IUPAC1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(C(C)(C)C)c(OC(F)F)c2Cl)cc1
InChIInChI=1S/C15H17ClF2N2O2/c1-15(2,3)20-13(22-14(17)18)11(16)12(19-20)9-5-7-10(21-4)8-6-9/h5-8,14H,1-4H3
InChIKeyOHVBSOCCNIJGOU-UHFFFAOYSA-N
MW330.76 g/mol
LogP4.57
Rot. Bonds4

About 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole

1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole (PubChem CID 54151141) has the molecular formula C15H17ClF2N2O2 and a molecular weight of 330.76 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole
PubChem CID54151141
Molecular FormulaC15H17ClF2N2O2
Molecular Weight330.76 g/mol
Exact Mass330.09
IUPAC Name1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(C(C)(C)C)c(OC(F)F)c2Cl)cc1
InChIInChI=1S/C15H17ClF2N2O2/c1-15(2,3)20-13(22-14(17)18)11(16)12(19-20)9-5-7-10(21-4)8-6-9/h5-8,14H,1-4H3
InChIKeyOHVBSOCCNIJGOU-UHFFFAOYSA-N
XLogP4.57
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole?
The IUPAC name of 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole (CID 54151141) is 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole?
The canonical SMILES for 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole is COc1ccc(-c2nn(C(C)(C)C)c(OC(F)F)c2Cl)cc1.
What is the InChIKey of 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole?
The InChIKey is OHVBSOCCNIJGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O2/c1-15(2,3)20-13(22-14(17)18)11(16)12(19-20)9-5-7-10(21-4)8-6-9/h5-8,14H,1-4H3.
What are the key properties of 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole?
1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole has a molecular weight of 330.76 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-5-(difluoromethoxy)-3-(4-methoxyphenyl)pyrazole is sourced from PubChem (CID 54151141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).