N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

C18H28N4O — CID 72928778

IUPACN-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESC/C=C(\C)CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1
InChIInChI=1S/C18H28N4O/c1-3-14(2)12-21-8-5-9-22-17(13-21)10-16(20-22)11-19-18(23)15-6-4-7-15/h3,10,15H,4-9,11-13H2,1-2H3,(H,19,23)/b14-3+
InChIKeyXJSZUMTZWIQPGE-LZWSPWQCSA-N
MW316.45 g/mol
LogP2.47
Rot. Bonds5

About N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 72928778) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID72928778
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESC/C=C(\C)CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1
InChIInChI=1S/C18H28N4O/c1-3-14(2)12-21-8-5-9-22-17(13-21)10-16(20-22)11-19-18(23)15-6-4-7-15/h3,10,15H,4-9,11-13H2,1-2H3,(H,19,23)/b14-3+
InChIKeyXJSZUMTZWIQPGE-LZWSPWQCSA-N
XLogP2.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-({5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70760448
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclobutanecarboxamide
CID 35290161
2-(3,5-dimethylpyrazol-1-yl)-N-(2-oxoazepan-3-yl)acetamide
CID 45818825
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-methyl-N-propylpyrrolidine-3-carboxamide
CID 49786572
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylbutanamide
CID 51075402
3-methoxy-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
CID 70709977
N~2~-cyclopentyl-N~2~-methyl-N~1~-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]glycinamide
CID 70713788
N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(methylthio)propanamide
CID 70717004
methyl [(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
CID 70721386
N-({5-[3-(methylthio)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70721900
N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70732583
N'-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-isopropyl-N-methylsulfamide
CID 70733061

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (CID 72928778) is N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is C/C=C(\C)CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1.
What is the InChIKey of N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is XJSZUMTZWIQPGE-LZWSPWQCSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-14(2)12-21-8-5-9-22-17(13-21)10-16(20-22)11-19-18(23)15-6-4-7-15/h3,10,15H,4-9,11-13H2,1-2H3,(H,19,23)/b14-3+.
What are the key properties of N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-2-methylbut-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 72928778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).