acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate

C9H14N2O5 — CID 90856246

IUPACacetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCC(=O)O.CCOC(=O)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C7H10N2O3.C2H4O2/c1-3-12-7(11)5-4-6(10)9(2)8-5;1-2(3)4/h4,8H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyYFAXQPIHUYYUCL-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.02
Rot. Bonds2

About acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate

acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 90856246) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID90856246
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Nameacetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCC(=O)O.CCOC(=O)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C7H10N2O3.C2H4O2/c1-3-12-7(11)5-4-6(10)9(2)8-5;1-2(3)4/h4,8H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyYFAXQPIHUYYUCL-UHFFFAOYSA-N
XLogP-0.02
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 139483807
ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 158139778
ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
CID 166162134
ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 23330093
ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate
CID 86311832
ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 86631717
5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19090338
2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 23373996
2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19021966
ethyl 5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514372
ethyl 5-acetyl-2-amino-1-methyl-6-oxopyridine-3-carboxylate
CID 2997731

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate (CID 90856246) is acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate is CC(=O)O.CCOC(=O)c1cc(=O)n(C)[nH]1.
What is the InChIKey of acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is YFAXQPIHUYYUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3.C2H4O2/c1-3-12-7(11)5-4-6(10)9(2)8-5;1-2(3)4/h4,8H,3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 90856246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).