methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C8H12N2O4 — CID 91747584

IUPACmethyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)CC1CNN=C1C(=O)OC
InChIInChI=1S/C8H12N2O4/c1-13-6(11)3-5-4-9-10-7(5)8(12)14-2/h5,9H,3-4H2,1-2H3
InChIKeyDZJMFGBPMRRUGK-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.70
Rot. Bonds3

About methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 91747584) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID91747584
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)CC1CNN=C1C(=O)OC
InChIInChI=1S/C8H12N2O4/c1-13-6(11)3-5-4-9-10-7(5)8(12)14-2/h5,9H,3-4H2,1-2H3
InChIKeyDZJMFGBPMRRUGK-UHFFFAOYSA-N
XLogP-0.70
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 30033551
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 91747584) is methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)CC1CNN=C1C(=O)OC.
What is the InChIKey of methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is DZJMFGBPMRRUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-13-6(11)3-5-4-9-10-7(5)8(12)14-2/h5,9H,3-4H2,1-2H3.
What are the key properties of methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 91747584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).