2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate

C9H13N2O3- — CID 7128999

IUPAC2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCC(C)Cn1[nH]c(CC(=O)[O-])cc1=O
InChIInChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)/p-1
InChIKeyZUHYFPMWZVPVHD-UHFFFAOYSA-M
MW197.21 g/mol
LogP-0.88
Rot. Bonds4

About 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate

2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 7128999) has the molecular formula C9H13N2O3- and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID7128999
Molecular FormulaC9H13N2O3-
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCC(C)Cn1[nH]c(CC(=O)[O-])cc1=O
InChIInChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)/p-1
InChIKeyZUHYFPMWZVPVHD-UHFFFAOYSA-M
XLogP-0.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetic acid
CID 4962216
2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetohydrazide
CID 4962217
methyl 2-(1-tert-butyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetate
CID 4962222
1-Methyl-3-methoxycarbonylmethyl-5-hydroxypyrazole
CID 21493500
2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 21501933
2-(2-methylpropyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66020653
5-ethyl-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 66020657
2-ethyl-5-propan-2-yl-1H-pyrazol-3-one
CID 66022113
5-propan-2-yl-2-propyl-1H-pyrazol-3-one
CID 66022730
5-Ethyl-2-propyl-pyrazol-3-OL
CID 66022938
2-butyl-5-propan-2-yl-1H-pyrazol-3-one
CID 66023144
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 67320132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 7128999) is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate is CC(C)Cn1[nH]c(CC(=O)[O-])cc1=O.
What is the InChIKey of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is ZUHYFPMWZVPVHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate?
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 197.21 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 7128999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).