4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole

C56H72N8 — CID 139175384

IUPAC4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1
InChIInChI=1S/4C14H18N2/c4*1-10-5-7-11(8-6-10)13-12(9-15-16-13)14(2,3)4/h4*5-9H,1-4H3,(H,15,16)
InChIKeyVGGBJWYGYFOHGM-UHFFFAOYSA-N
MW857.25 g/mol
LogP14.73
Rot. Bonds4

About 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole

4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole (PubChem CID 139175384) has the molecular formula C56H72N8 and a molecular weight of 857.25 g/mol. Its IUPAC name is 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole
PubChem CID139175384
Molecular FormulaC56H72N8
Molecular Weight857.25 g/mol
Exact Mass856.59
IUPAC Name4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1
InChIInChI=1S/4C14H18N2/c4*1-10-5-7-11(8-6-10)13-12(9-15-16-13)14(2,3)4/h4*5-9H,1-4H3,(H,15,16)
InChIKeyVGGBJWYGYFOHGM-UHFFFAOYSA-N
XLogP14.73
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.25
LogP ≤ 514.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tris(5-phenyl-1H-pyrazol-4-yl)borane
CID 53941433
1,1,2,2-Tetrakis(4-(1H-pyrazol-4-yl)phenyl)ethene
CID 156784078
4-phenyl-5-[4-(5-phenyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazole
CID 71812828
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane
CID 123475840
1,2,4,5-Tetrakis(pyrazolyl-methyl)benzene
CID 138404280
Dichlorotetrakis(3-phenylpyrazole-kappaN^2^)copper(II)
CID 139058848
CID 139065503
CID 139065503
CID 139065798
CID 139065798
3-(4-Fluorophenyl)-1H-pyrazole-5-(4-fluorophenyl)-1H-pyrazole (1/1)
CID 139086849
Bis[5-{4-fluorophenyl}pyrazolido]-bis[5-{4-fluorophenyl}pyrazole]copper(II)
CID 139151633
ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)
CID 139175719

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole?
The IUPAC name of 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole (CID 139175384) is 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole?
The canonical SMILES for 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole is Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.Cc1ccc(-c2[nH]ncc2C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole?
The InChIKey is VGGBJWYGYFOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H18N2/c4*1-10-5-7-11(8-6-10)13-12(9-15-16-13)14(2,3)4/h4*5-9H,1-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole?
4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole has a molecular weight of 857.25 g/mol, XLogP of 14.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 139175384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).