1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen

C29H43F2N5O2 — CID 145225202

IUPAC1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen
SMILESC=C1CC(C(=O)C(=C)C)=NN(Cc2cc(F)cc(F)c2)C1.CC.CC.Cc1cc2n(n1)CCCC(=O)N2C.[H][H]
InChIInChI=1S/C16H16F2N2O.C9H13N3O.2C2H6.H2/c1-10(2)16(21)15-4-11(3)8-20(19-15)9-12-5-13(17)7-14(18)6-12;1-7-6-8-11(2)9(13)4-3-5-12(8)10-7;2*1-2;/h5-7H,1,3-4,8-9H2,2H3;6H,3-5H2,1-2H3;2*1-2H3;1H
InChIKeyHCRHDSXIAFBZPY-UHFFFAOYSA-N
MW531.69 g/mol
LogP6.47
Rot. Bonds4

About 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen

1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen (PubChem CID 145225202) has the molecular formula C29H43F2N5O2 and a molecular weight of 531.69 g/mol. Its IUPAC name is 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen
PubChem CID145225202
Molecular FormulaC29H43F2N5O2
Molecular Weight531.69 g/mol
Exact Mass531.34
IUPAC Name1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen
SMILESC=C1CC(C(=O)C(=C)C)=NN(Cc2cc(F)cc(F)c2)C1.CC.CC.Cc1cc2n(n1)CCCC(=O)N2C.[H][H]
InChIInChI=1S/C16H16F2N2O.C9H13N3O.2C2H6.H2/c1-10(2)16(21)15-4-11(3)8-20(19-15)9-12-5-13(17)7-14(18)6-12;1-7-6-8-11(2)9(13)4-3-5-12(8)10-7;2*1-2;/h5-7H,1,3-4,8-9H2,2H3;6H,3-5H2,1-2H3;2*1-2H3;1H
InChIKeyHCRHDSXIAFBZPY-UHFFFAOYSA-N
XLogP6.47
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen?
The IUPAC name of 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen (CID 145225202) is 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen.
What is the SMILES notation for 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen?
The canonical SMILES for 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen is C=C1CC(C(=O)C(=C)C)=NN(Cc2cc(F)cc(F)c2)C1.CC.CC.Cc1cc2n(n1)CCCC(=O)N2C.[H][H].
What is the InChIKey of 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen?
The InChIKey is HCRHDSXIAFBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O.C9H13N3O.2C2H6.H2/c1-10(2)16(21)15-4-11(3)8-20(19-15)9-12-5-13(17)7-14(18)6-12;1-7-6-8-11(2)9(13)4-3-5-12(8)10-7;2*1-2;/h5-7H,1,3-4,8-9H2,2H3;6H,3-5H2,1-2H3;2*1-2H3;1H.
What are the key properties of 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen?
1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen has a molecular weight of 531.69 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen is sourced from PubChem (CID 145225202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).