pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate

C11H11N3O2 — CID 47348247

IUPACpyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCc2cccnc2)n[nH]1
InChIInChI=1S/C11H11N3O2/c1-8-5-10(14-13-8)11(15)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyVPQUTEUTVVBFOS-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.47
Rot. Bonds3

About pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate

pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 47348247) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID47348247
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namepyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCc2cccnc2)n[nH]1
InChIInChI=1S/C11H11N3O2/c1-8-5-10(14-13-8)11(15)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyVPQUTEUTVVBFOS-UHFFFAOYSA-N
XLogP1.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate (CID 47348247) is pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate is Cc1cc(C(=O)OCc2cccnc2)n[nH]1.
What is the InChIKey of pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is VPQUTEUTVVBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-5-10(14-13-8)11(15)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate?
pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 47348247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).