(2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol

C14H20ClN3OS — CID 114638417

IUPAC(2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
SMILESCC(C)n1ncc(Cl)c1C(O)c1csc(C(C)(C)C)n1
InChIInChI=1S/C14H20ClN3OS/c1-8(2)18-11(9(15)6-16-18)12(19)10-7-20-13(17-10)14(3,4)5/h6-8,12,19H,1-5H3
InChIKeyXGLAZKADQULLCZ-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.95
Rot. Bonds3

About (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol

(2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol (PubChem CID 114638417) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name(2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
PubChem CID114638417
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name(2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
SMILESCC(C)n1ncc(Cl)c1C(O)c1csc(C(C)(C)C)n1
InChIInChI=1S/C14H20ClN3OS/c1-8(2)18-11(9(15)6-16-18)12(19)10-7-20-13(17-10)14(3,4)5/h6-8,12,19H,1-5H3
InChIKeyXGLAZKADQULLCZ-UHFFFAOYSA-N
XLogP3.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
The IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol (CID 114638417) is (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol.
What is the SMILES notation for (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
The canonical SMILES for (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol is CC(C)n1ncc(Cl)c1C(O)c1csc(C(C)(C)C)n1.
What is the InChIKey of (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
The InChIKey is XGLAZKADQULLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-8(2)18-11(9(15)6-16-18)12(19)10-7-20-13(17-10)14(3,4)5/h6-8,12,19H,1-5H3.
What are the key properties of (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
(2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol has a molecular weight of 313.85 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1,3-thiazol-4-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol is sourced from PubChem (CID 114638417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).