2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

C15H19N7O2 — CID 91922552

IUPAC2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
SMILESCc1cnn(CCC(=O)N2CCc3nn(CC#N)c(=O)n3CC2)c1
InChIInChI=1S/C15H19N7O2/c1-12-10-17-20(11-12)6-3-14(23)19-5-2-13-18-22(7-4-16)15(24)21(13)9-8-19/h10-11H,2-3,5-9H2,1H3
InChIKeyPDYWUGGEYITLCO-UHFFFAOYSA-N
MW329.36 g/mol
LogP-0.45
Rot. Bonds4

About 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile (PubChem CID 91922552) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
PubChem CID91922552
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
SMILESCc1cnn(CCC(=O)N2CCc3nn(CC#N)c(=O)n3CC2)c1
InChIInChI=1S/C15H19N7O2/c1-12-10-17-20(11-12)6-3-14(23)19-5-2-13-18-22(7-4-16)15(24)21(13)9-8-19/h10-11H,2-3,5-9H2,1H3
InChIKeyPDYWUGGEYITLCO-UHFFFAOYSA-N
XLogP-0.45
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile with MolForge

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Related Compounds

7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197892
7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922434
2-(Cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922469
N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-N-methyl-2-(4-methyl-1H-pyrazol-1-YL)acetamide
CID 91922764
2-Methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197894
1-[4-(4-Methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 118526609
1-(4-Acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
CID 118526729
N-[2-[acetyl(methyl)amino]ethyl]-N,4-dimethylpyrazole-1-carboxamide
CID 118531151
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 31852733
7-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922532
2-(Cyclopropylmethyl)-7-[2-(4-methyl-1H-pyrazol-1-YL)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922549
2-Methyl-7-[(4-methyl-1H-pyrazol-1-YL)acetyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-A]pyrazin-3(2H)-one
CID 155880588

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile (CID 91922552) is 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile is Cc1cnn(CCC(=O)N2CCc3nn(CC#N)c(=O)n3CC2)c1.
What is the InChIKey of 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The InChIKey is PDYWUGGEYITLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2/c1-12-10-17-20(11-12)6-3-14(23)19-5-2-13-18-22(7-4-16)15(24)21(13)9-8-19/h10-11H,2-3,5-9H2,1H3.
What are the key properties of 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile has a molecular weight of 329.36 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(4-methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile is sourced from PubChem (CID 91922552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).