1-tert-butyl-4-(3-chlorophenoxy)pyrazole

C13H15ClN2O — CID 117229451

IUPAC1-tert-butyl-4-(3-chlorophenoxy)pyrazole
SMILESCC(C)(C)n1cc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)16-9-12(8-15-16)17-11-6-4-5-10(14)7-11/h4-9H,1-3H3
InChIKeyYJBNQGIORQGDSX-UHFFFAOYSA-N
MW250.73 g/mol
LogP4.08
Rot. Bonds2

About 1-tert-butyl-4-(3-chlorophenoxy)pyrazole

1-tert-butyl-4-(3-chlorophenoxy)pyrazole (PubChem CID 117229451) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-chlorophenoxy)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-(3-chlorophenoxy)pyrazole
PubChem CID117229451
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-tert-butyl-4-(3-chlorophenoxy)pyrazole
SMILESCC(C)(C)n1cc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)16-9-12(8-15-16)17-11-6-4-5-10(14)7-11/h4-9H,1-3H3
InChIKeyYJBNQGIORQGDSX-UHFFFAOYSA-N
XLogP4.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-tert-butylpyrazol-4-yl)oxyphenol
CID 117229457
4-(3-chlorophenoxy)-1-(3-chlorophenyl)pyrazole
CID 117229383
4-(3-chlorophenoxy)-1-(4-methoxyphenyl)pyrazole
CID 117229414
1-tert-butyl-4-(4-fluorophenoxy)pyrazole
CID 117229577
3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine
CID 115055461
4-(2-bromophenoxy)-1-tert-butylpyrazole
CID 117229324
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
3-[1-(4-chlorophenyl)pyrazol-4-yl]oxyphenol
CID 117229418
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
4-(3-chlorophenoxy)-1,2-dimethylbenzene
CID 70594513
5-chloro-2-(3-chlorophenoxy)pyrimidine
CID 13336560
3,5-dichloro-2-(3-chlorophenoxy)pyridine
CID 91013057

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-chlorophenoxy)pyrazole?
The IUPAC name of 1-tert-butyl-4-(3-chlorophenoxy)pyrazole (CID 117229451) is 1-tert-butyl-4-(3-chlorophenoxy)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-(3-chlorophenoxy)pyrazole?
The canonical SMILES for 1-tert-butyl-4-(3-chlorophenoxy)pyrazole is CC(C)(C)n1cc(Oc2cccc(Cl)c2)cn1.
What is the InChIKey of 1-tert-butyl-4-(3-chlorophenoxy)pyrazole?
The InChIKey is YJBNQGIORQGDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,3)16-9-12(8-15-16)17-11-6-4-5-10(14)7-11/h4-9H,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-chlorophenoxy)pyrazole?
1-tert-butyl-4-(3-chlorophenoxy)pyrazole has a molecular weight of 250.73 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-chlorophenoxy)pyrazole is sourced from PubChem (CID 117229451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).