N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide

C18H26N6O2 — CID 91922764

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide
SMILESCc1cnn(CC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C18H26N6O2/c1-13-9-19-22(10-13)12-17(25)21(2)15-5-6-16-20-24(11-14-3-4-14)18(26)23(16)8-7-15/h9-10,14-15H,3-8,11-12H2,1-2H3
InChIKeyIMTBDCHOIMRGLE-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.82
Rot. Bonds5

About N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide (PubChem CID 91922764) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide
PubChem CID91922764
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide
SMILESCc1cnn(CC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C18H26N6O2/c1-13-9-19-22(10-13)12-17(25)21(2)15-5-6-16-20-24(11-14-3-4-14)18(26)23(16)8-7-15/h9-10,14-15H,3-8,11-12H2,1-2H3
InChIKeyIMTBDCHOIMRGLE-UHFFFAOYSA-N
XLogP0.82
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide (CID 91922764) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide is Cc1cnn(CC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide?
The InChIKey is IMTBDCHOIMRGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-13-9-19-22(10-13)12-17(25)21(2)15-5-6-16-20-24(11-14-3-4-14)18(26)23(16)8-7-15/h9-10,14-15H,3-8,11-12H2,1-2H3.
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide has a molecular weight of 358.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(4-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 91922764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).