(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C18H21N7O — CID 155871716

IUPAC(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCCc1ccc(C(=O)N2CCc3nnc(Cn4cccn4)n3CC2)cn1
InChIInChI=1S/C18H21N7O/c1-2-15-5-4-14(12-19-15)18(26)23-9-6-16-21-22-17(25(16)11-10-23)13-24-8-3-7-20-24/h3-5,7-8,12H,2,6,9-11,13H2,1H3
InChIKeyIZRJWKOTKKGUQH-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.18
Rot. Bonds4

About (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 155871716) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID155871716
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCCc1ccc(C(=O)N2CCc3nnc(Cn4cccn4)n3CC2)cn1
InChIInChI=1S/C18H21N7O/c1-2-15-5-4-14(12-19-15)18(26)23-9-6-16-21-22-17(25(16)11-10-23)13-24-8-3-7-20-24/h3-5,7-8,12H,2,6,9-11,13H2,1H3
InChIKeyIZRJWKOTKKGUQH-UHFFFAOYSA-N
XLogP1.18
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 155870664
(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
(4-propylpiperazin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 39855099
(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 56723476
8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid
CID 155870428
(1-ethylpyrazol-4-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72891051
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
(1-methylpyrrol-2-yl)-[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97384435
6-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 72863419
(6-ethyl-3-pyridinyl)-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696809
[6-(diethylamino)-3-pyridinyl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95353897
[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone
CID 70779716

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 155871716) is (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is CCc1ccc(C(=O)N2CCc3nnc(Cn4cccn4)n3CC2)cn1.
What is the InChIKey of (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is IZRJWKOTKKGUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-2-15-5-4-14(12-19-15)18(26)23-9-6-16-21-22-17(25(16)11-10-23)13-24-8-3-7-20-24/h3-5,7-8,12H,2,6,9-11,13H2,1H3.
What are the key properties of (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 155871716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).