ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate

C10H16N2O2 — CID 23005696

IUPACethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(C)C)n1
InChIInChI=1S/C10H16N2O2/c1-5-14-10(13)9-6-8(4)12(11-9)7(2)3/h6-7H,5H2,1-4H3
InChIKeyXOJOQIUVANMZEP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.95
Rot. Bonds3

About ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate

ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate (PubChem CID 23005696) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate
PubChem CID23005696
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(C)C)n1
InChIInChI=1S/C10H16N2O2/c1-5-14-10(13)9-6-8(4)12(11-9)7(2)3/h6-7H,5H2,1-4H3
InChIKeyXOJOQIUVANMZEP-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate (CID 23005696) is ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(C(C)C)n1.
What is the InChIKey of ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is XOJOQIUVANMZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-14-10(13)9-6-8(4)12(11-9)7(2)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate?
ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 23005696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).