7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole

C20H22N4O — CID 178157160

IUPAC7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
SMILESC=C/C=C\C1=C(C)OCc2cn(-c3ccc(N4CCCC4)nc3)nc21
InChIInChI=1S/C20H22N4O/c1-3-4-7-18-15(2)25-14-16-13-24(22-20(16)18)17-8-9-19(21-12-17)23-10-5-6-11-23/h3-4,7-9,12-13H,1,5-6,10-11,14H2,2H3/b7-4-
InChIKeyVDDIVOBURNBSSN-DAXSKMNVSA-N
MW334.42 g/mol
LogP3.87
Rot. Bonds4

About 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole

7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole (PubChem CID 178157160) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
PubChem CID178157160
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
SMILESC=C/C=C\C1=C(C)OCc2cn(-c3ccc(N4CCCC4)nc3)nc21
InChIInChI=1S/C20H22N4O/c1-3-4-7-18-15(2)25-14-16-13-24(22-20(16)18)17-8-9-19(21-12-17)23-10-5-6-11-23/h3-4,7-9,12-13H,1,5-6,10-11,14H2,2H3/b7-4-
InChIKeyVDDIVOBURNBSSN-DAXSKMNVSA-N
XLogP3.87
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole
CID 178157037
2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-7-ethenyl-4H-pyrano[4,3-c]pyrazol-6-amine;fluorocyclobutane
CID 178157079
1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178157251
5-(1-methylpyrazol-4-yl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 168879009
5-[6-methylidene-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-5-yl]-1,3-thiazole
CID 168879068
2,5-di(piperidin-1-yl)pyridine
CID 56695292
5-(5-methoxy-3-pyridinyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 168879029
2-(6-pyrrolidin-1-yl-3-pyridinyl)-5-(1,3-thiazol-5-yl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 168879017
1-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine
CID 163230421
2-(6-pyrrolidin-1-yl-3-pyridinyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-4-one
CID 166523555
CID 178156942
CID 178156942
(7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol
CID 178157210

Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole (CID 178157160) is 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole is C=C/C=C\C1=C(C)OCc2cn(-c3ccc(N4CCCC4)nc3)nc21.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole?
The InChIKey is VDDIVOBURNBSSN-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H22N4O/c1-3-4-7-18-15(2)25-14-16-13-24(22-20(16)18)17-8-9-19(21-12-17)23-10-5-6-11-23/h3-4,7-9,12-13H,1,5-6,10-11,14H2,2H3/b7-4-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole?
7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole has a molecular weight of 334.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 178157160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).