6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile

C21H21N5O2 — CID 156714791

IUPAC6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile
SMILESC=C(CCC(=O)N1N=CCC1c1ccc(C)cn1)COc1ccc(C#N)cn1
InChIInChI=1S/C21H21N5O2/c1-15-3-6-18(23-12-15)19-9-10-25-26(19)21(27)8-4-16(2)14-28-20-7-5-17(11-22)13-24-20/h3,5-7,10,12-13,19H,2,4,8-9,14H2,1H3
InChIKeyTZAIFXIMBGYFLU-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.33
Rot. Bonds7

About 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile

6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile (PubChem CID 156714791) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile
PubChem CID156714791
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile
SMILESC=C(CCC(=O)N1N=CCC1c1ccc(C)cn1)COc1ccc(C#N)cn1
InChIInChI=1S/C21H21N5O2/c1-15-3-6-18(23-12-15)19-9-10-25-26(19)21(27)8-4-16(2)14-28-20-7-5-17(11-22)13-24-20/h3,5-7,10,12-13,19H,2,4,8-9,14H2,1H3
InChIKeyTZAIFXIMBGYFLU-UHFFFAOYSA-N
XLogP3.33
TPSA91.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(5-methylpyrazin-2-yl)-3,4-dihydropyrazol-2-yl]-[3-[(5-methyl-2-pyridinyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 158070192
1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
CID 156714811
1-[5-(3-imidazo[1,5-a]pyridin-3-yl-3,4-dihydropyrazol-2-yl)-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
CID 156714914
2-[(5-cyano-2-pyridinyl)oxy]-N-(2,2-dimethylpropyl)acetamide;ethane
CID 143422628
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
CID 156715005
6-[1-(2-ethoxyacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248677
6-but-2-enoxypyridine-3-carbonitrile
CID 76938235
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
CID 156714569
ethyl 2-[3-[(5-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate
CID 122248678
6-[1-(2-cyclohexylacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248669
6-(1-methylpyrrolidin-2-yl)pyridine-3-carbonitrile
CID 115017325

Frequently Asked Questions

What is the IUPAC name of 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile (CID 156714791) is 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile is C=C(CCC(=O)N1N=CCC1c1ccc(C)cn1)COc1ccc(C#N)cn1.
What is the InChIKey of 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile?
The InChIKey is TZAIFXIMBGYFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-15-3-6-18(23-12-15)19-9-10-25-26(19)21(27)8-4-16(2)14-28-20-7-5-17(11-22)13-24-20/h3,5-7,10,12-13,19H,2,4,8-9,14H2,1H3.
What are the key properties of 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile?
6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methylidene-5-[3-(5-methyl-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-5-oxopentoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 156714791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).