N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C22H27N5O3 — CID 46050001

IUPACN-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(CN2CCCn3nc(C(=O)NC(C)C(=O)NC4CC4)cc3C2=O)c1
InChIInChI=1S/C22H27N5O3/c1-14-5-3-6-16(11-14)13-26-9-4-10-27-19(22(26)30)12-18(25-27)21(29)23-15(2)20(28)24-17-7-8-17/h3,5-6,11-12,15,17H,4,7-10,13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyDYLQJOMVVYZYKL-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.63
Rot. Bonds6

About N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46050001) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID46050001
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(CN2CCCn3nc(C(=O)NC(C)C(=O)NC4CC4)cc3C2=O)c1
InChIInChI=1S/C22H27N5O3/c1-14-5-3-6-16(11-14)13-26-9-4-10-27-19(22(26)30)12-18(25-27)21(29)23-15(2)20(28)24-17-7-8-17/h3,5-6,11-12,15,17H,4,7-10,13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyDYLQJOMVVYZYKL-UHFFFAOYSA-N
XLogP1.63
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332426
5-benzyl-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049845
N-cyclopropyl-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034567
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049995
N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42855098
5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332492
5-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034560
N-[(2-methylphenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034591
N-butyl-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034583
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049665
N-[2-[cyclohexyl(methyl)amino]ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086394
N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034592

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46050001) is N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cccc(CN2CCCn3nc(C(=O)NC(C)C(=O)NC4CC4)cc3C2=O)c1.
What is the InChIKey of N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is DYLQJOMVVYZYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14-5-3-6-16(11-14)13-26-9-4-10-27-19(22(26)30)12-18(25-27)21(29)23-15(2)20(28)24-17-7-8-17/h3,5-6,11-12,15,17H,4,7-10,13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46050001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).