2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C40H38BrClN8O2 — CID 161247708

IUPAC2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILES[C-]#[N+]c1ccc(CN2CC(CCC)n3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1.[C-]#[N+]c1ccc(CN2CC(CCC)n3nc(Br)cc3C2=O)cc1
InChIInChI=1S/C23H21ClN4O.C17H17BrN4O/c1-3-4-20-15-27(14-16-5-11-19(25-2)12-6-16)23(29)22-13-21(26-28(20)22)17-7-9-18(24)10-8-17;1-3-4-14-11-21(10-12-5-7-13(19-2)8-6-12)17(23)15-9-16(18)20-22(14)15/h5-13,20H,3-4,14-15H2,1H3;5-9,14H,3-4,10-11H2,1H3
InChIKeyVAVVIXSBFCMTOC-UHFFFAOYSA-N
MW778.16 g/mol
LogP9.95
Rot. Bonds9

About 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 161247708) has the molecular formula C40H38BrClN8O2 and a molecular weight of 778.16 g/mol. Its IUPAC name is 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID161247708
Molecular FormulaC40H38BrClN8O2
Molecular Weight778.16 g/mol
Exact Mass776.20
IUPAC Name2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILES[C-]#[N+]c1ccc(CN2CC(CCC)n3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1.[C-]#[N+]c1ccc(CN2CC(CCC)n3nc(Br)cc3C2=O)cc1
InChIInChI=1S/C23H21ClN4O.C17H17BrN4O/c1-3-4-20-15-27(14-16-5-11-19(25-2)12-6-16)23(29)22-13-21(26-28(20)22)17-7-9-18(24)10-8-17;1-3-4-14-11-21(10-12-5-7-13(19-2)8-6-12)17(23)15-9-16(18)20-22(14)15/h5-13,20H,3-4,14-15H2,1H3;5-9,14H,3-4,10-11H2,1H3
InChIKeyVAVVIXSBFCMTOC-UHFFFAOYSA-N
XLogP9.95
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.16
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 161247708) is 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is [C-]#[N+]c1ccc(CN2CC(CCC)n3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1.[C-]#[N+]c1ccc(CN2CC(CCC)n3nc(Br)cc3C2=O)cc1.
What is the InChIKey of 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is VAVVIXSBFCMTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O.C17H17BrN4O/c1-3-4-20-15-27(14-16-5-11-19(25-2)12-6-16)23(29)22-13-21(26-28(20)22)17-7-9-18(24)10-8-17;1-3-4-14-11-21(10-12-5-7-13(19-2)8-6-12)17(23)15-9-16(18)20-22(14)15/h5-13,20H,3-4,14-15H2,1H3;5-9,14H,3-4,10-11H2,1H3.
What are the key properties of 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 778.16 g/mol, XLogP of 9.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 161247708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).