4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol

C33H54N6OS — CID 158691963

IUPAC4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol
SMILESCC(C)(C)c1ccnc(CO)c1.CC(C)(C)c1cn[nH]c1.Cc1ncc(C(C)(C)C)s1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C10H15NO.C8H14N2.C8H13NS.C7H12N2/c1-10(2,3)8-4-5-11-9(6-8)7-12;1-8(2,3)7-5-9-10(4)6-7;1-6-9-5-7(10-6)8(2,3)4;1-7(2,3)6-4-8-9-5-6/h4-6,12H,7H2,1-3H3;5-6H,1-4H3;5H,1-4H3;4-5H,1-3H3,(H,8,9)
InChIKeyIGLQSHAUTMZZQD-UHFFFAOYSA-N
MW582.90 g/mol
LogP8.05
Rot. Bonds1

About 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol

4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol (PubChem CID 158691963) has the molecular formula C33H54N6OS and a molecular weight of 582.90 g/mol. Its IUPAC name is 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol.

Molecular Properties

Compound Name4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol
PubChem CID158691963
Molecular FormulaC33H54N6OS
Molecular Weight582.90 g/mol
Exact Mass582.41
IUPAC Name4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol
SMILESCC(C)(C)c1ccnc(CO)c1.CC(C)(C)c1cn[nH]c1.Cc1ncc(C(C)(C)C)s1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C10H15NO.C8H14N2.C8H13NS.C7H12N2/c1-10(2,3)8-4-5-11-9(6-8)7-12;1-8(2,3)7-5-9-10(4)6-7;1-6-9-5-7(10-6)8(2,3)4;1-7(2,3)6-4-8-9-5-6/h4-6,12H,7H2,1-3H3;5-6H,1-4H3;5H,1-4H3;4-5H,1-3H3,(H,8,9)
InChIKeyIGLQSHAUTMZZQD-UHFFFAOYSA-N
XLogP8.05
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol with MolForge

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Related Compounds

(4-tert-butyl-2-pyridinyl)methanol
CID 18799645
4-tert-butyl-1H-pyrazole;ethane
CID 142062876
1-(4-tert-butyl-2-pyridinyl)-2-methylpropan-2-amine
CID 130305406
4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-propan-2-ylpyrazole;4-tert-butyl-1H-pyrazole
CID 160786993
(2S)-1-amino-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 95396406
1-(4-tert-butyl-2-pyridinyl)propan-2-one
CID 91432972
CID 67485897
CID 67485897
[3,5-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28933161
[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]methanol
CID 146511965
4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium
CID 170215612
1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine
CID 161393633
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 111458450

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol?
The IUPAC name of 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol (CID 158691963) is 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol.
What is the SMILES notation for 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol?
The canonical SMILES for 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol is CC(C)(C)c1ccnc(CO)c1.CC(C)(C)c1cn[nH]c1.Cc1ncc(C(C)(C)C)s1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol?
The InChIKey is IGLQSHAUTMZZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C8H14N2.C8H13NS.C7H12N2/c1-10(2,3)8-4-5-11-9(6-8)7-12;1-8(2,3)7-5-9-10(4)6-7;1-6-9-5-7(10-6)8(2,3)4;1-7(2,3)6-4-8-9-5-6/h4-6,12H,7H2,1-3H3;5-6H,1-4H3;5H,1-4H3;4-5H,1-3H3,(H,8,9).
What are the key properties of 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol?
4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol has a molecular weight of 582.90 g/mol, XLogP of 8.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-1H-pyrazole;(4-tert-butyl-2-pyridinyl)methanol is sourced from PubChem (CID 158691963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).