methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate

C17H15N3O2 — CID 22995494

IUPACmethyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1-c1cnn(-c2cccc(C)c2)c1
InChIInChI=1S/C17H15N3O2/c1-12-4-3-5-14(8-12)20-11-13(9-19-20)15-6-7-18-10-16(15)17(21)22-2/h3-11H,1-2H3
InChIKeyWWEBZWFUNORFEL-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.03
Rot. Bonds3

About methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate

methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate (PubChem CID 22995494) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate
PubChem CID22995494
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1-c1cnn(-c2cccc(C)c2)c1
InChIInChI=1S/C17H15N3O2/c1-12-4-3-5-14(8-12)20-11-13(9-19-20)15-6-7-18-10-16(15)17(21)22-2/h3-11H,1-2H3
InChIKeyWWEBZWFUNORFEL-UHFFFAOYSA-N
XLogP3.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate (CID 22995494) is methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cnccc1-c1cnn(-c2cccc(C)c2)c1.
What is the InChIKey of methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate?
The InChIKey is WWEBZWFUNORFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12-4-3-5-14(8-12)20-11-13(9-19-20)15-6-7-18-10-16(15)17(21)22-2/h3-11H,1-2H3.
What are the key properties of methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate?
methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 22995494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).