1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol

C12H22N2O — CID 115780671

IUPAC1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol
SMILESCCn1cc(CC(O)C(C)(C)CC)cn1
InChIInChI=1S/C12H22N2O/c1-5-12(3,4)11(15)7-10-8-13-14(6-2)9-10/h8-9,11,15H,5-7H2,1-4H3
InChIKeyKHYDWFBRDTYQBQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.24
Rot. Bonds5

About 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol

1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol (PubChem CID 115780671) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol
PubChem CID115780671
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol
SMILESCCn1cc(CC(O)C(C)(C)CC)cn1
InChIInChI=1S/C12H22N2O/c1-5-12(3,4)11(15)7-10-8-13-14(6-2)9-10/h8-9,11,15H,5-7H2,1-4H3
InChIKeyKHYDWFBRDTYQBQ-UHFFFAOYSA-N
XLogP2.24
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol (CID 115780671) is 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol is CCn1cc(CC(O)C(C)(C)CC)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol?
The InChIKey is KHYDWFBRDTYQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-12(3,4)11(15)7-10-8-13-14(6-2)9-10/h8-9,11,15H,5-7H2,1-4H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol?
1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3,3-dimethylpentan-2-ol is sourced from PubChem (CID 115780671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).