(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate

C18H17N3O2 — CID 18166859

IUPAC(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCc1cc(C)cc(COC(=O)c2ccc(-n3cccn3)nc2)c1
InChIInChI=1S/C18H17N3O2/c1-13-8-14(2)10-15(9-13)12-23-18(22)16-4-5-17(19-11-16)21-7-3-6-20-21/h3-11H,12H2,1-2H3
InChIKeyUAFVHHGGKMRCLA-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.24
Rot. Bonds4

About (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate

(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate (PubChem CID 18166859) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
PubChem CID18166859
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCc1cc(C)cc(COC(=O)c2ccc(-n3cccn3)nc2)c1
InChIInChI=1S/C18H17N3O2/c1-13-8-14(2)10-15(9-13)12-23-18(22)16-4-5-17(19-11-16)21-7-3-6-20-21/h3-11H,12H2,1-2H3
InChIKeyUAFVHHGGKMRCLA-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate (CID 18166859) is (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate is Cc1cc(C)cc(COC(=O)c2ccc(-n3cccn3)nc2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate?
The InChIKey is UAFVHHGGKMRCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-8-14(2)10-15(9-13)12-23-18(22)16-4-5-17(19-11-16)21-7-3-6-20-21/h3-11H,12H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate?
(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 18166859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).