acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one

C10H18N2O3 — CID 70634218

IUPACacetic acid;2-butyl-5-methyl-1H-pyrazol-3-one
SMILESCC(=O)O.CCCCn1[nH]c(C)cc1=O
InChIInChI=1S/C8H14N2O.C2H4O2/c1-3-4-5-10-8(11)6-7(2)9-10;1-2(3)4/h6,9H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyVXYUDWCQWJTVDC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.38
Rot. Bonds3

About acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one

acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one (PubChem CID 70634218) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Nameacetic acid;2-butyl-5-methyl-1H-pyrazol-3-one
PubChem CID70634218
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nameacetic acid;2-butyl-5-methyl-1H-pyrazol-3-one
SMILESCC(=O)O.CCCCn1[nH]c(C)cc1=O
InChIInChI=1S/C8H14N2O.C2H4O2/c1-3-4-5-10-8(11)6-7(2)9-10;1-2(3)4/h6,9H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyVXYUDWCQWJTVDC-UHFFFAOYSA-N
XLogP1.38
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-2-propyl-1,2-dihydro-3H-pyrazol-3-one
CID 12385116
1-Hexyl-3-meth-ylpyrazol-5-one
CID 14252477
1-Butyl-3-methyl-1H-pyrazol-5-ol
CID 12385123
3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 19622647
2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetic acid
CID 19897299
2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 21501933
3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanoic acid
CID 53725033
5-methyl-2-pentyl-1H-pyrazol-3-one
CID 66672423
2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid
CID 150039654
2-butyl-3-methyl-1H-pyrazol-5-one
CID 156400592
2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine
CID 160701527
N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide
CID 21153838

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one (CID 70634218) is acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one is CC(=O)O.CCCCn1[nH]c(C)cc1=O.
What is the InChIKey of acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is VXYUDWCQWJTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2H4O2/c1-3-4-5-10-8(11)6-7(2)9-10;1-2(3)4/h6,9H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one?
acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 214.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 70634218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).