1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol

C9H14N2O — CID 657555

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol
SMILESC=CC(O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C9H14N2O/c1-4-8(12)5-9-6(2)10-11-7(9)3/h4,8,12H,1,5H2,2-3H3,(H,10,11)
InChIKeyNVRICLQLNDQMPJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.12
Rot. Bonds3

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol

1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol (PubChem CID 657555) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol
PubChem CID657555
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol
SMILESC=CC(O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C9H14N2O/c1-4-8(12)5-9-6(2)10-11-7(9)3/h4,8,12H,1,5H2,2-3H3,(H,10,11)
InChIKeyNVRICLQLNDQMPJ-UHFFFAOYSA-N
XLogP1.12
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol (CID 657555) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol is C=CC(O)Cc1c(C)n[nH]c1C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol?
The InChIKey is NVRICLQLNDQMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-8(12)5-9-6(2)10-11-7(9)3/h4,8,12H,1,5H2,2-3H3,(H,10,11).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol?
1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol has a molecular weight of 166.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-en-2-ol is sourced from PubChem (CID 657555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).