methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate

C10H13N3O2 — CID 170886342

IUPACmethyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CC#N)c(C)n1
InChIInChI=1S/C10H13N3O2/c1-8-9(3-5-11)7-13(12-8)6-4-10(14)15-2/h7H,3-4,6H2,1-2H3
InChIKeyXTVWFVUCEVQMSZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.82
Rot. Bonds4

About methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate

methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate (PubChem CID 170886342) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate
PubChem CID170886342
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CC#N)c(C)n1
InChIInChI=1S/C10H13N3O2/c1-8-9(3-5-11)7-13(12-8)6-4-10(14)15-2/h7H,3-4,6H2,1-2H3
InChIKeyXTVWFVUCEVQMSZ-UHFFFAOYSA-N
XLogP0.82
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate (CID 170886342) is methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate is COC(=O)CCn1cc(CC#N)c(C)n1.
What is the InChIKey of methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate?
The InChIKey is XTVWFVUCEVQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-8-9(3-5-11)7-13(12-8)6-4-10(14)15-2/h7H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate?
methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate has a molecular weight of 207.23 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyanomethyl)-3-methylpyrazol-1-yl]propanoate is sourced from PubChem (CID 170886342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).