1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol

C13H22N2O — CID 104656253

IUPAC1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
SMILESC=CCCC(C)(O)Cc1cc(CC)nn1C
InChIInChI=1S/C13H22N2O/c1-5-7-8-13(3,16)10-12-9-11(6-2)14-15(12)4/h5,9,16H,1,6-8,10H2,2-4H3
InChIKeyDUPBYRRFWPAFIA-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.24
Rot. Bonds6

About 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol

1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol (PubChem CID 104656253) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
PubChem CID104656253
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
SMILESC=CCCC(C)(O)Cc1cc(CC)nn1C
InChIInChI=1S/C13H22N2O/c1-5-7-8-13(3,16)10-12-9-11(6-2)14-15(12)4/h5,9,16H,1,6-8,10H2,2-4H3
InChIKeyDUPBYRRFWPAFIA-UHFFFAOYSA-N
XLogP2.24
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]pentan-1-ol
CID 166977497
1-[1-(2-Hydroxyethyl)-5-(2-hydroxypropan-2-yl)pyrazol-3-yl]-2-methylpropan-2-ol
CID 134910106
1-(2,5-Dimethylpyrazol-3-yl)-4,4,4-trifluorobutan-2-ol
CID 65851956
1-(3-Ethyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-2-ol
CID 65851957
1-(1,3-Diethylpyrazol-5-yl)-4,4,4-trifluorobutan-2-ol
CID 65851958
3-(1,3-dimethyl-1H-pyrazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 65853159
3-(3-Ethyl-1-methylpyrazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 65853160
3-(1,3-Diethylpyrazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 65853161
1-[(2,5-Dimethylpyrazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65875784
1-[(3-Ethyl-1-methylpyrazol-5-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65875785
1-[(1,3-Diethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65875986
1-[(2-Ethyl-5-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65875987

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol (CID 104656253) is 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol is C=CCCC(C)(O)Cc1cc(CC)nn1C.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
The InChIKey is DUPBYRRFWPAFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-7-8-13(3,16)10-12-9-11(6-2)14-15(12)4/h5,9,16H,1,6-8,10H2,2-4H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol has a molecular weight of 222.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol is sourced from PubChem (CID 104656253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).