methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate

C10H13N3O2 — CID 121216192

IUPACmethyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C#N)n(C)n1
InChIInChI=1S/C10H13N3O2/c1-10(2,6-11)8-5-7(9(14)15-4)12-13(8)3/h5H,1-4H3
InChIKeyKHIBETXVBQVBQS-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.01
Rot. Bonds2

About methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate

methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate (PubChem CID 121216192) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate
PubChem CID121216192
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C#N)n(C)n1
InChIInChI=1S/C10H13N3O2/c1-10(2,6-11)8-5-7(9(14)15-4)12-13(8)3/h5H,1-4H3
InChIKeyKHIBETXVBQVBQS-UHFFFAOYSA-N
XLogP1.01
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate (CID 121216192) is methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate is COC(=O)c1cc(C(C)(C)C#N)n(C)n1.
What is the InChIKey of methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate?
The InChIKey is KHIBETXVBQVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-10(2,6-11)8-5-7(9(14)15-4)12-13(8)3/h5H,1-4H3.
What are the key properties of methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate?
methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 121216192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).