methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C17H20N4O3 — CID 50949120

IUPACmethyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)CCc1cccnc1)C2
InChIInChI=1S/C17H20N4O3/c1-24-17(23)15-10-14-12-20(8-3-9-21(14)19-15)16(22)6-5-13-4-2-7-18-11-13/h2,4,7,10-11H,3,5-6,8-9,12H2,1H3
InChIKeyUOBQLNNWKXUWBW-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.43
Rot. Bonds4

About methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50949120) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50949120
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)CCc1cccnc1)C2
InChIInChI=1S/C17H20N4O3/c1-24-17(23)15-10-14-12-20(8-3-9-21(14)19-15)16(22)6-5-13-4-2-7-18-11-13/h2,4,7,10-11H,3,5-6,8-9,12H2,1H3
InChIKeyUOBQLNNWKXUWBW-UHFFFAOYSA-N
XLogP1.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-4-phenylbut-3-enoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50977815
methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50970434
N,N-dimethyl-2-[(3-pyridin-3-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70786539
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
methyl 5-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50975488
methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981247
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981124
methyl 5-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50960366
methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50970218

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50949120) is methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)CCc1cccnc1)C2.
What is the InChIKey of methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is UOBQLNNWKXUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-17(23)15-10-14-12-20(8-3-9-21(14)19-15)16(22)6-5-13-4-2-7-18-11-13/h2,4,7,10-11H,3,5-6,8-9,12H2,1H3.
What are the key properties of methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50949120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).