dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate

C10H10N2O4 — CID 155292872

IUPACdimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate
SMILESC#CCn1nc(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C10H10N2O4/c1-4-5-12-8(10(14)16-3)6-7(11-12)9(13)15-2/h1,6H,5H2,2-3H3
InChIKeyONFPFKRHXDGRCL-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.09
Rot. Bonds3

About dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate

dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate (PubChem CID 155292872) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate
PubChem CID155292872
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namedimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate
SMILESC#CCn1nc(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C10H10N2O4/c1-4-5-12-8(10(14)16-3)6-7(11-12)9(13)15-2/h1,6H,5H2,2-3H3
InChIKeyONFPFKRHXDGRCL-UHFFFAOYSA-N
XLogP0.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 91103764
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
CID 137280267
dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate
CID 13290788
dimethyl 1-[2-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
CID 156693483
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 1-methyl-6-oxopyrimidine-4-carboxylate
CID 141087181
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
methyl 5-(prop-2-ynylamino)pyridine-2-carboxylate
CID 15079356
methyl 1-non-8-ynylpyrazole-3-carboxylate
CID 166117834
methyl 3-cyclopropyl-1-ethylpyrazole-5-carboxylate
CID 25247505
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121210591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate (CID 155292872) is dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate is C#CCn1nc(C(=O)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate?
The InChIKey is ONFPFKRHXDGRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-4-5-12-8(10(14)16-3)6-7(11-12)9(13)15-2/h1,6H,5H2,2-3H3.
What are the key properties of dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate?
dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate has a molecular weight of 222.20 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate is sourced from PubChem (CID 155292872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).