N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C25H27FN4O4 — CID 50797944

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)cc1OC
InChIInChI=1S/C25H27FN4O4/c1-33-22-9-6-17(14-23(22)34-2)10-11-27-24(31)20-15-21-25(32)29(12-3-13-30(21)28-20)16-18-4-7-19(26)8-5-18/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,27,31)
InChIKeyWCHLIFOZPHFQJD-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.06
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50797944) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50797944
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)cc1OC
InChIInChI=1S/C25H27FN4O4/c1-33-22-9-6-17(14-23(22)34-2)10-11-27-24(31)20-15-21-25(32)29(12-3-13-30(21)28-20)16-18-4-7-19(26)8-5-18/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,27,31)
InChIKeyWCHLIFOZPHFQJD-UHFFFAOYSA-N
XLogP3.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086365
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049555
5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964808
methyl 5-[(4-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086344
N-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42854942
N-[(2-methoxyphenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034572
5-benzyl-N-(2,4-dimethoxyphenyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086333
5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332100
(6S)-6-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743768
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269254
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 20886562

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50797944) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COc1ccc(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is WCHLIFOZPHFQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-33-22-9-6-17(14-23(22)34-2)10-11-27-24(31)20-15-21-25(32)29(12-3-13-30(21)28-20)16-18-4-7-19(26)8-5-18/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).