N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C17H25N7O2 — CID 56701118

IUPACN-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(C(=O)CCc1c(C)n[nH]c1C)CC2
InChIInChI=1S/C17H25N7O2/c1-11-14(12(2)20-19-11)4-5-17(26)23-7-6-15-21-22-16(10-18-13(3)25)24(15)9-8-23/h4-10H2,1-3H3,(H,18,25)(H,19,20)
InChIKeySTCHMBRNNUIBRD-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.27
Rot. Bonds5

About N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 56701118) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID56701118
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC NameN-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(C(=O)CCc1c(C)n[nH]c1C)CC2
InChIInChI=1S/C17H25N7O2/c1-11-14(12(2)20-19-11)4-5-17(26)23-7-6-15-21-22-16(10-18-13(3)25)24(15)9-8-23/h4-10H2,1-3H3,(H,18,25)(H,19,20)
InChIKeySTCHMBRNNUIBRD-UHFFFAOYSA-N
XLogP0.27
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 56701118) is N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is CC(=O)NCc1nnc2n1CCN(C(=O)CCc1c(C)n[nH]c1C)CC2.
What is the InChIKey of N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is STCHMBRNNUIBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11-14(12(2)20-19-11)4-5-17(26)23-7-6-15-21-22-16(10-18-13(3)25)24(15)9-8-23/h4-10H2,1-3H3,(H,18,25)(H,19,20).
What are the key properties of N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 56701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).