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

C9H14N2O2 — CID 25248219

IUPACmethyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C9H14N2O2/c1-6(2)7-5-8(9(12)13-4)11(3)10-7/h5-6H,1-4H3
InChIKeyDDMYKWUXXMPUNY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

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

methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 25248219) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID25248219
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C9H14N2O2/c1-6(2)7-5-8(9(12)13-4)11(3)10-7/h5-6H,1-4H3
InChIKeyDDMYKWUXXMPUNY-UHFFFAOYSA-N
XLogP1.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate (CID 25248219) is methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate is COC(=O)c1cc(C(C)C)nn1C.
What is the InChIKey of methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is DDMYKWUXXMPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(2)7-5-8(9(12)13-4)11(3)10-7/h5-6H,1-4H3.
What are the key properties of methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 25248219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).