[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol

C13H18N2O — CID 145352441

IUPAC[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol
SMILESC=C/C(=C\C=C(C)C)c1cc(CO)nn1C
InChIInChI=1S/C13H18N2O/c1-5-11(7-6-10(2)3)13-8-12(9-16)14-15(13)4/h5-8,16H,1,9H2,2-4H3/b11-7+
InChIKeyOXWDHHZPRQGXCM-YRNVUSSQSA-N
MW218.30 g/mol
LogP2.45
Rot. Bonds4

About [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol

[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol (PubChem CID 145352441) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol
PubChem CID145352441
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol
SMILESC=C/C(=C\C=C(C)C)c1cc(CO)nn1C
InChIInChI=1S/C13H18N2O/c1-5-11(7-6-10(2)3)13-8-12(9-16)14-15(13)4/h5-8,16H,1,9H2,2-4H3/b11-7+
InChIKeyOXWDHHZPRQGXCM-YRNVUSSQSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol with MolForge

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Related Compounds

3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole
CID 145352404
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole
CID 143282225
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
(5-ethyl-1-methylpyrazol-3-yl)methanol
CID 23005581
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995
1-(1-methyl-3-propylpyrazol-5-yl)ethanone
CID 58815494
1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]ethanone
CID 115093160
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate
CID 163859978
methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
CID 164718842
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxylic acid
CID 115093232
1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride
CID 88655406

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol?
The IUPAC name of [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol (CID 145352441) is [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol.
What is the SMILES notation for [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol?
The canonical SMILES for [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol is C=C/C(=C\C=C(C)C)c1cc(CO)nn1C.
What is the InChIKey of [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol?
The InChIKey is OXWDHHZPRQGXCM-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-11(7-6-10(2)3)13-8-12(9-16)14-15(13)4/h5-8,16H,1,9H2,2-4H3/b11-7+.
What are the key properties of [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol?
[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol has a molecular weight of 218.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 145352441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).