(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol

C13H20N2O — CID 161292295

IUPAC(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol
SMILESC=C(O)/C=C/Cn1nc(C)cc1C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-10-9-12(13(3,4)5)15(14-10)8-6-7-11(2)16/h6-7,9,16H,2,8H2,1,3-5H3/b7-6+
InChIKeyGRUZHEPDUKRUPA-VOTSOKGWSA-N
MW220.32 g/mol
LogP3.12
Rot. Bonds3

About (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol

(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol (PubChem CID 161292295) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol
PubChem CID161292295
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol
SMILESC=C(O)/C=C/Cn1nc(C)cc1C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-10-9-12(13(3,4)5)15(14-10)8-6-7-11(2)16/h6-7,9,16H,2,8H2,1,3-5H3/b7-6+
InChIKeyGRUZHEPDUKRUPA-VOTSOKGWSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
CID 2055740
5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole
CID 165024911
(E)-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 62923037
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
CID 82280773
3,5-dimethyl-1-prop-2-enylpyrazole
CID 25930
5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
CID 82293348
1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole
CID 20774327
1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]propan-1-ol
CID 67376588
5-(difluoromethyl)-3-methyl-1-(2-methylpropyl)pyrazole
CID 165138413
2-(2,5-dimethylpyrazol-3-yl)-2-methylbutanoic acid
CID 83831191
5-(1,1-difluoroethyl)-3-methyl-1-(3-methylcyclobutyl)pyrazole
CID 167560771
1-(2-ethyl-5-methylpyrazol-3-yl)-5,5,5-trifluoropentan-1-amine
CID 105174400

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol?
The IUPAC name of (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol (CID 161292295) is (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol.
What is the SMILES notation for (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol?
The canonical SMILES for (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol is C=C(O)/C=C/Cn1nc(C)cc1C(C)(C)C.
What is the InChIKey of (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol?
The InChIKey is GRUZHEPDUKRUPA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-9-12(13(3,4)5)15(14-10)8-6-7-11(2)16/h6-7,9,16H,2,8H2,1,3-5H3/b7-6+.
What are the key properties of (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol?
(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol has a molecular weight of 220.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol is sourced from PubChem (CID 161292295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).