benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate

C17H15N3O2 — CID 164609283

IUPACbenzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCc3ccccc3)ccn2)n1
InChIInChI=1S/C17H15N3O2/c1-20-10-8-15(19-20)16-11-14(7-9-18-16)17(21)22-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyGTVODFJDPOLUNB-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.84
Rot. Bonds4

About benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate

benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (PubChem CID 164609283) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
PubChem CID164609283
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namebenzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCc3ccccc3)ccn2)n1
InChIInChI=1S/C17H15N3O2/c1-20-10-8-15(19-20)16-11-14(7-9-18-16)17(21)22-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyGTVODFJDPOLUNB-UHFFFAOYSA-N
XLogP2.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The IUPAC name of benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (CID 164609283) is benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.
What is the SMILES notation for benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The canonical SMILES for benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is Cn1ccc(-c2cc(C(=O)OCc3ccccc3)ccn2)n1.
What is the InChIKey of benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The InChIKey is GTVODFJDPOLUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-20-10-8-15(19-20)16-11-14(7-9-18-16)17(21)22-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is sourced from PubChem (CID 164609283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).