methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate

C8H12N2O3 — CID 57438547

IUPACmethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-5(2)10-7(11)4-6(9-10)8(12)13-3/h4-5,9H,1-3H3
InChIKeyBQBKOISBYBKIDA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.54
Rot. Bonds2

About methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate

methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate (PubChem CID 57438547) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate
PubChem CID57438547
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-5(2)10-7(11)4-6(9-10)8(12)13-3/h4-5,9H,1-3H3
InChIKeyBQBKOISBYBKIDA-UHFFFAOYSA-N
XLogP0.54
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate (CID 57438547) is methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(C(C)C)[nH]1.
What is the InChIKey of methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
The InChIKey is BQBKOISBYBKIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(2)10-7(11)4-6(9-10)8(12)13-3/h4-5,9H,1-3H3.
What are the key properties of methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 57438547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).