(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol

C12H20N2O — CID 103971165

IUPAC(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol
SMILESCC(O)/C=C/c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-9(15)6-7-10-8-14(5)13-11(10)12(2,3)4/h6-9,15H,1-5H3/b7-6+
InChIKeyVSSFUQLXBWEZAU-VOTSOKGWSA-N
MW208.31 g/mol
LogP2.11
Rot. Bonds2

About (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol

(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol (PubChem CID 103971165) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol
PubChem CID103971165
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol
SMILESCC(O)/C=C/c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-9(15)6-7-10-8-14(5)13-11(10)12(2,3)4/h6-9,15H,1-5H3/b7-6+
InChIKeyVSSFUQLXBWEZAU-VOTSOKGWSA-N
XLogP2.11
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol (CID 103971165) is (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol is CC(O)/C=C/c1cn(C)nc1C(C)(C)C.
What is the InChIKey of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol?
The InChIKey is VSSFUQLXBWEZAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9(15)6-7-10-8-14(5)13-11(10)12(2,3)4/h6-9,15H,1-5H3/b7-6+.
What are the key properties of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol?
(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol has a molecular weight of 208.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-ol is sourced from PubChem (CID 103971165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).