1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one

C12H18N2O2 — CID 114965269

IUPAC1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
SMILESCn1cc(CC(=O)CCC2CCCO2)cn1
InChIInChI=1S/C12H18N2O2/c1-14-9-10(8-13-14)7-11(15)4-5-12-3-2-6-16-12/h8-9,12H,2-7H2,1H3
InChIKeyCGCHBPQUAZDXSP-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.49
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one

1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 114965269) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
PubChem CID114965269
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
SMILESCn1cc(CC(=O)CCC2CCCO2)cn1
InChIInChI=1S/C12H18N2O2/c1-14-9-10(8-13-14)7-11(15)4-5-12-3-2-6-16-12/h8-9,12H,2-7H2,1H3
InChIKeyCGCHBPQUAZDXSP-UHFFFAOYSA-N
XLogP1.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965412
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(1-methylpyrazol-4-yl)-4-piperidin-2-ylbutan-2-one
CID 116563728
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
4-(oxolan-2-yl)-1-(1,3-thiazol-5-yl)butan-2-one
CID 115796077
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 42281898
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
4-(1-methylpyrazol-4-yl)-1-(oxolan-2-yl)butan-2-ol
CID 103008015
1-(1-cyclopentylpyrazol-3-yl)-4-(oxolan-2-yl)butan-2-one
CID 114977442
4-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 115786489
1-methyl-N-[2-(oxolan-2-yl)ethyl]pyrazol-4-amine
CID 79770820

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one (CID 114965269) is 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one is Cn1cc(CC(=O)CCC2CCCO2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is CGCHBPQUAZDXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14-9-10(8-13-14)7-11(15)4-5-12-3-2-6-16-12/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one?
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 222.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 114965269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).