ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate

C18H17N3O2 — CID 156770113

IUPACethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2nn(C)cc2-c2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)14-9-10-19-16(11-14)17-15(12-21(2)20-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyVJGYQJJDJUOUQC-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.33
Rot. Bonds4

About ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate

ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate (PubChem CID 156770113) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate
PubChem CID156770113
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2nn(C)cc2-c2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)14-9-10-19-16(11-14)17-15(12-21(2)20-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyVJGYQJJDJUOUQC-UHFFFAOYSA-N
XLogP3.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate (CID 156770113) is ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2nn(C)cc2-c2ccccc2)c1.
What is the InChIKey of ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate?
The InChIKey is VJGYQJJDJUOUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)14-9-10-19-16(11-14)17-15(12-21(2)20-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate?
ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate is sourced from PubChem (CID 156770113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).