3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

C17H26N4O — CID 70706353

IUPAC3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
SMILESC/C=C/CN1CCCn2nc(CCC(=O)NC3CC3)cc2C1
InChIInChI=1S/C17H26N4O/c1-2-3-9-20-10-4-11-21-16(13-20)12-15(19-21)7-8-17(22)18-14-5-6-14/h2-3,12,14H,4-11,13H2,1H3,(H,18,22)/b3-2+
InChIKeyMKKDGLSHADKWDO-NSCUHMNNSA-N
MW302.42 g/mol
LogP1.88
Rot. Bonds6

About 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide (PubChem CID 70706353) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
PubChem CID70706353
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
SMILESC/C=C/CN1CCCn2nc(CCC(=O)NC3CC3)cc2C1
InChIInChI=1S/C17H26N4O/c1-2-3-9-20-10-4-11-21-16(13-20)12-15(19-21)7-8-17(22)18-14-5-6-14/h2-3,12,14H,4-11,13H2,1H3,(H,18,22)/b3-2+
InChIKeyMKKDGLSHADKWDO-NSCUHMNNSA-N
XLogP1.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.88
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-cyclopropyl-3-[5-(2-ethoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
CID 72845562
N-cyclopropyl-3-[5-[(6-methyl-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
CID 72927922
2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide
CID 70726386
N-cyclopentyl-3-[5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
CID 72871966
N-cyclopentyl-3-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanamide
CID 91768691
methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
CID 70713889
3-[5-[2-(1,1-dioxothiolan-3-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886357
3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95874695
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56904188
3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 72936468

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide (CID 70706353) is 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide is C/C=C/CN1CCCn2nc(CCC(=O)NC3CC3)cc2C1.
What is the InChIKey of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide?
The InChIKey is MKKDGLSHADKWDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H26N4O/c1-2-3-9-20-10-4-11-21-16(13-20)12-15(19-21)7-8-17(22)18-14-5-6-14/h2-3,12,14H,4-11,13H2,1H3,(H,18,22)/b3-2+.
What are the key properties of 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide?
3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide has a molecular weight of 302.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-but-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 70706353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).