(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol

C13H17ClN2OS — CID 83091647

IUPAC(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol
SMILESCn1cc(C(O)c2ccc(Cl)s2)c(C(C)(C)C)n1
InChIInChI=1S/C13H17ClN2OS/c1-13(2,3)12-8(7-16(4)15-12)11(17)9-5-6-10(14)18-9/h5-7,11,17H,1-4H3
InChIKeyDZDZAZTUBOGKDD-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.51
Rot. Bonds2

About (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol

(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol (PubChem CID 83091647) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol
PubChem CID83091647
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol
SMILESCn1cc(C(O)c2ccc(Cl)s2)c(C(C)(C)C)n1
InChIInChI=1S/C13H17ClN2OS/c1-13(2,3)12-8(7-16(4)15-12)11(17)9-5-6-10(14)18-9/h5-7,11,17H,1-4H3
InChIKeyDZDZAZTUBOGKDD-UHFFFAOYSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-tert-butyl-1-methylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782248
(3-tert-butyl-1-methylpyrazol-4-yl)-phenylmethanol
CID 83090018
(3-tert-butyl-1-methylpyrazol-4-yl)-(2-fluorophenyl)methanol
CID 83090575
(5-bromo-2-fluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
CID 83091258
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3,4-dichlorophenyl)ethanol
CID 83090725
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(3-chlorophenyl)ethanol
CID 83091470
(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
CID 106941468
(3-tert-butyl-1-methylpyrazol-4-yl)-(cyclohexen-1-yl)methanol
CID 106651526
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 83091460
(5-chlorothiophen-2-yl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106971530
N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102804284
3-tert-butyl-4-chloro-1-methylpyrazole
CID 58331974

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol (CID 83091647) is (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol is Cn1cc(C(O)c2ccc(Cl)s2)c(C(C)(C)C)n1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol?
The InChIKey is DZDZAZTUBOGKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-13(2,3)12-8(7-16(4)15-12)11(17)9-5-6-10(14)18-9/h5-7,11,17H,1-4H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol?
(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol has a molecular weight of 284.81 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol is sourced from PubChem (CID 83091647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).