methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate

C23H21N3O2 — CID 135249341

IUPACmethyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnn3cccc(C4=CCC(C#N)CC4)c23)cc1C
InChIInChI=1S/C23H21N3O2/c1-15-12-18(9-10-19(15)23(27)28-2)21-14-25-26-11-3-4-20(22(21)26)17-7-5-16(13-24)6-8-17/h3-4,7,9-12,14,16H,5-6,8H2,1-2H3
InChIKeyGKIIJUQCTJGXCK-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.80
Rot. Bonds3

About methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 135249341) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID135249341
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Namemethyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnn3cccc(C4=CCC(C#N)CC4)c23)cc1C
InChIInChI=1S/C23H21N3O2/c1-15-12-18(9-10-19(15)23(27)28-2)21-14-25-26-11-3-4-20(22(21)26)17-7-5-16(13-24)6-8-17/h3-4,7,9-12,14,16H,5-6,8H2,1-2H3
InChIKeyGKIIJUQCTJGXCK-UHFFFAOYSA-N
XLogP4.80
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate (CID 135249341) is methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnn3cccc(C4=CCC(C#N)CC4)c23)cc1C.
What is the InChIKey of methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is GKIIJUQCTJGXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15-12-18(9-10-19(15)23(27)28-2)21-14-25-26-11-3-4-20(22(21)26)17-7-5-16(13-24)6-8-17/h3-4,7,9-12,14,16H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate?
methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 371.44 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 135249341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).