3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole

C41H52N6O — CID 158585861

IUPAC3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole
SMILESCC(C)(C)c1ccn(-c2ccccc2)n1.COc1cc(C(C)(C)C)nn1-c1ccccc1.Cc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C14H18N2O.C14H18N2.C13H16N2/c1-14(2,3)12-10-13(17-4)16(15-12)11-8-6-5-7-9-11;1-11-10-13(14(2,3)4)15-16(11)12-8-6-5-7-9-12;1-13(2,3)12-9-10-15(14-12)11-7-5-4-6-8-11/h5-10H,1-4H3;5-10H,1-4H3;4-10H,1-3H3
InChIKeyHTUYHIYJWYRIDD-UHFFFAOYSA-N
MW644.91 g/mol
LogP9.83
Rot. Bonds4

About 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole

3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole (PubChem CID 158585861) has the molecular formula C41H52N6O and a molecular weight of 644.91 g/mol. Its IUPAC name is 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole
PubChem CID158585861
Molecular FormulaC41H52N6O
Molecular Weight644.91 g/mol
Exact Mass644.42
IUPAC Name3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole
SMILESCC(C)(C)c1ccn(-c2ccccc2)n1.COc1cc(C(C)(C)C)nn1-c1ccccc1.Cc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C14H18N2O.C14H18N2.C13H16N2/c1-14(2,3)12-10-13(17-4)16(15-12)11-8-6-5-7-9-11;1-11-10-13(14(2,3)4)15-16(11)12-8-6-5-7-9-12;1-13(2,3)12-9-10-15(14-12)11-7-5-4-6-8-11/h5-10H,1-4H3;5-10H,1-4H3;4-10H,1-3H3
InChIKeyHTUYHIYJWYRIDD-UHFFFAOYSA-N
XLogP9.83
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.91
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
5-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methoxypyridine
CID 59588874
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
3-tert-butyl-1-phenylpyrazol-5-amine;ethane
CID 143140261
1-(5-methoxy-1-phenylpyrazol-3-yl)ethanone
CID 90129522
3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-phenylpyrazole
CID 59067540
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468
2-(3-tert-butyl-5-methylpyrazol-1-yl)pyridine
CID 123989835
N-[[4-(3-tert-butylpyrazol-1-yl)phenyl]methyl]-N-methylethanamine
CID 141366767
2-[[3-(3-tert-butylpyrazol-1-yl)phenyl]methoxy]ethanol
CID 141366787
2-methoxy-6-methyl-4-(1-phenylpyrazol-3-yl)phenol
CID 160974231
1-(3-phenylphenyl)-3-[2-[1-(3-phenylphenyl)pyrazol-3-yl]propan-2-yl]pyrazole
CID 59816887

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole?
The IUPAC name of 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole (CID 158585861) is 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole.
What is the SMILES notation for 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole?
The canonical SMILES for 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole is CC(C)(C)c1ccn(-c2ccccc2)n1.COc1cc(C(C)(C)C)nn1-c1ccccc1.Cc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole?
The InChIKey is HTUYHIYJWYRIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.C14H18N2.C13H16N2/c1-14(2,3)12-10-13(17-4)16(15-12)11-8-6-5-7-9-11;1-11-10-13(14(2,3)4)15-16(11)12-8-6-5-7-9-12;1-13(2,3)12-9-10-15(14-12)11-7-5-4-6-8-11/h5-10H,1-4H3;5-10H,1-4H3;4-10H,1-3H3.
What are the key properties of 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole?
3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole has a molecular weight of 644.91 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methoxy-1-phenylpyrazole;3-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-1-phenylpyrazole is sourced from PubChem (CID 158585861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).