ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate

C9H14N2O3 — CID 91096612

IUPACethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-4-14-8(12)5-7-6(2)10-11(3)9(7)13/h10H,4-5H2,1-3H3
InChIKeyQFYXWGNCFFKVCX-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.13
Rot. Bonds3

About ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate

ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate (PubChem CID 91096612) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate
PubChem CID91096612
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-4-14-8(12)5-7-6(2)10-11(3)9(7)13/h10H,4-5H2,1-3H3
InChIKeyQFYXWGNCFFKVCX-UHFFFAOYSA-N
XLogP0.13
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
CID 135040959
Ethyl 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 12197969
2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 58125142
ethyl 3-(3-hydroxy-1-methyl-1H-pyrazol-5-yl)propanoate
CID 69314484
ethyl (Z)-4-(methylamino)-3-(methylcarbamoyl)pent-3-enoate
CID 170418477
Methyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
CID 15920685
2-(5-tert-butyl-2-methyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081856
2-(2-methyl-3-oxo-5-propyl-1H-pyrazol-4-yl)acetic acid
CID 84115463
2-[2-methyl-5-(2-methylpropyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 84122742
2-(2,5-diethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 117124563
(3-Hydroxy-1,5-dimethyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053559
(1-Ethyl-3-hydroxy-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate (CID 91096612) is ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate is CCOC(=O)Cc1c(C)[nH]n(C)c1=O.
What is the InChIKey of ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate?
The InChIKey is QFYXWGNCFFKVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-14-8(12)5-7-6(2)10-11(3)9(7)13/h10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate?
ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate has a molecular weight of 198.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 91096612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).