(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone

C20H24N6O — CID 70762589

IUPAC(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCc3nnc(Cc4ccccc4)n3CC2)n[nH]1
InChIInChI=1S/C20H24N6O/c1-2-6-16-14-17(22-21-16)20(27)25-10-9-18-23-24-19(26(18)12-11-25)13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,21,22)
InChIKeyUBHRBRPVWIZBKS-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.24
Rot. Bonds5

About (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone

(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 70762589) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID70762589
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCc3nnc(Cc4ccccc4)n3CC2)n[nH]1
InChIInChI=1S/C20H24N6O/c1-2-6-16-14-17(22-21-16)20(27)25-10-9-18-23-24-19(26(18)12-11-25)13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,21,22)
InChIKeyUBHRBRPVWIZBKS-UHFFFAOYSA-N
XLogP2.24
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
CID 77094516
[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone
CID 56883822
azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
CID 169082729
(2-ethylpyrimidin-5-yl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 56708527
(5-propyl-1H-pyrazol-3-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 70780966
4-[[4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 56811280
1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 42470877
(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
CID 70784145
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 70756393
[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 51872024
4-(5-propyl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239685
[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 97124144

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone (CID 70762589) is (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone is CCCc1cc(C(=O)N2CCc3nnc(Cc4ccccc4)n3CC2)n[nH]1.
What is the InChIKey of (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is UBHRBRPVWIZBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-2-6-16-14-17(22-21-16)20(27)25-10-9-18-23-24-19(26(18)12-11-25)13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,21,22).
What are the key properties of (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone?
(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 364.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 70762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).