3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C46H62N12O4 — CID 144753291

IUPAC3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESC/C(N)=C/C(=C\C(C)C)c1cnn2c1C(=O)NCC2C(C)O.CC.CCC1CNC(=O)c2c(-c3ccnc(C)c3)cnn21.Cc1cc(-c2cnn3c2C(=O)NCC3(C)C)ccn1
InChIInChI=1S/C16H24N4O2.2C14H16N4O.C2H6/c1-9(2)5-12(6-10(3)17)13-7-19-20-14(11(4)21)8-18-16(22)15(13)20;1-9-6-10(4-5-15-9)11-7-17-18-12(11)13(19)16-8-14(18,2)3;1-3-11-7-16-14(19)13-12(8-17-18(11)13)10-4-5-15-9(2)6-10;1-2/h5-7,9,11,14,21H,8,17H2,1-4H3,(H,18,22);4-7H,8H2,1-3H3,(H,16,19);4-6,8,11H,3,7H2,1-2H3,(H,16,19);1-2H3/b10-6-,12-5+;;;
InChIKeySWRPYWPJCWUAEU-LJVQZHBPSA-N
MW847.08 g/mol
LogP6.16
Rot. Bonds7

About 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 144753291) has the molecular formula C46H62N12O4 and a molecular weight of 847.08 g/mol. Its IUPAC name is 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID144753291
Molecular FormulaC46H62N12O4
Molecular Weight847.08 g/mol
Exact Mass846.50
IUPAC Name3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESC/C(N)=C/C(=C\C(C)C)c1cnn2c1C(=O)NCC2C(C)O.CC.CCC1CNC(=O)c2c(-c3ccnc(C)c3)cnn21.Cc1cc(-c2cnn3c2C(=O)NCC3(C)C)ccn1
InChIInChI=1S/C16H24N4O2.2C14H16N4O.C2H6/c1-9(2)5-12(6-10(3)17)13-7-19-20-14(11(4)21)8-18-16(22)15(13)20;1-9-6-10(4-5-15-9)11-7-17-18-12(11)13(19)16-8-14(18,2)3;1-3-11-7-16-14(19)13-12(8-17-18(11)13)10-4-5-15-9(2)6-10;1-2/h5-7,9,11,14,21H,8,17H2,1-4H3,(H,18,22);4-7H,8H2,1-3H3,(H,16,19);4-6,8,11H,3,7H2,1-2H3,(H,16,19);1-2H3/b10-6-,12-5+;;;
InChIKeySWRPYWPJCWUAEU-LJVQZHBPSA-N
XLogP6.16
TPSA212.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.08
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 144753291) is 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is C/C(N)=C/C(=C\C(C)C)c1cnn2c1C(=O)NCC2C(C)O.CC.CCC1CNC(=O)c2c(-c3ccnc(C)c3)cnn21.Cc1cc(-c2cnn3c2C(=O)NCC3(C)C)ccn1.
What is the InChIKey of 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SWRPYWPJCWUAEU-LJVQZHBPSA-N. The full InChI is InChI=1S/C16H24N4O2.2C14H16N4O.C2H6/c1-9(2)5-12(6-10(3)17)13-7-19-20-14(11(4)21)8-18-16(22)15(13)20;1-9-6-10(4-5-15-9)11-7-17-18-12(11)13(19)16-8-14(18,2)3;1-3-11-7-16-14(19)13-12(8-17-18(11)13)10-4-5-15-9(2)6-10;1-2/h5-7,9,11,14,21H,8,17H2,1-4H3,(H,18,22);4-7H,8H2,1-3H3,(H,16,19);4-6,8,11H,3,7H2,1-2H3,(H,16,19);1-2H3/b10-6-,12-5+;;;.
What are the key properties of 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 847.08 g/mol, XLogP of 6.16, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-7-(1-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;7,7-dimethyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[1,5-a]pyrazin-4-one;ethane;7-ethyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 144753291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).