5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile

C18H16N4O — CID 118437409

IUPAC5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile
SMILESCOc1ccc(-c2ccn(-c3ccc(C)c(C#N)c3)n2)c(C)n1
InChIInChI=1S/C18H16N4O/c1-12-4-5-15(10-14(12)11-19)22-9-8-17(21-22)16-6-7-18(23-3)20-13(16)2/h4-10H,1-3H3
InChIKeyPCIYJEKYDTUDPV-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.43
Rot. Bonds3

About 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile

5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile (PubChem CID 118437409) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile
PubChem CID118437409
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile
SMILESCOc1ccc(-c2ccn(-c3ccc(C)c(C#N)c3)n2)c(C)n1
InChIInChI=1S/C18H16N4O/c1-12-4-5-15(10-14(12)11-19)22-9-8-17(21-22)16-6-7-18(23-3)20-13(16)2/h4-10H,1-3H3
InChIKeyPCIYJEKYDTUDPV-UHFFFAOYSA-N
XLogP3.43
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile (CID 118437409) is 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile is COc1ccc(-c2ccn(-c3ccc(C)c(C#N)c3)n2)c(C)n1.
What is the InChIKey of 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile?
The InChIKey is PCIYJEKYDTUDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-4-5-15(10-14(12)11-19)22-9-8-17(21-22)16-6-7-18(23-3)20-13(16)2/h4-10H,1-3H3.
What are the key properties of 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile?
5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-methoxy-2-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 118437409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).