2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate

C6H7N2O3- — CID 2069026

IUPAC2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
SMILESCc1[nH][nH]c(=O)c1CC(=O)[O-]
InChIInChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11)/p-1
InChIKeyPHEYRMKCBVDPSN-UHFFFAOYSA-M
MW155.13 g/mol
LogP-1.70
Rot. Bonds2

About 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate

2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate (PubChem CID 2069026) has the molecular formula C6H7N2O3- and a molecular weight of 155.13 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
PubChem CID2069026
Molecular FormulaC6H7N2O3-
Molecular Weight155.13 g/mol
Exact Mass155.05
IUPAC Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
SMILESCc1[nH][nH]c(=O)c1CC(=O)[O-]
InChIInChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11)/p-1
InChIKeyPHEYRMKCBVDPSN-UHFFFAOYSA-M
XLogP-1.70
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetic acid
CID 2069027
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
Tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
CID 67890653
Carbon dioxide;4,5-diethyl-1,2-dihydropyrazol-3-one
CID 161190422
Carbon dioxide;4-ethyl-5-methyl-1,2-dihydropyrazol-3-one
CID 161475032
4-(2-Methoxyethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 176197598
2-(3-Methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetohydrazide
CID 1908456
Methyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
CID 15920685
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82412564
2-(3-Cyclopropyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
CID 83817103
2-(3-Oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)acetic acid
CID 84081815

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
The IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate (CID 2069026) is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
The canonical SMILES for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate is Cc1[nH][nH]c(=O)c1CC(=O)[O-].
What is the InChIKey of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
The InChIKey is PHEYRMKCBVDPSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11)/p-1.
What are the key properties of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate has a molecular weight of 155.13 g/mol, XLogP of -1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 2069026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).