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

C19H28N6O2 — CID 91922728

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide
SMILESCc1cc(C)n(CC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)n1
InChIInChI=1S/C19H28N6O2/c1-13-10-14(2)24(20-13)12-18(26)22(3)16-6-7-17-21-25(11-15-4-5-15)19(27)23(17)9-8-16/h10,15-16H,4-9,11-12H2,1-3H3
InChIKeyANYLWZFOFFNKMP-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.13
Rot. Bonds5

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide (PubChem CID 91922728) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide
PubChem CID91922728
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide
SMILESCc1cc(C)n(CC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)n1
InChIInChI=1S/C19H28N6O2/c1-13-10-14(2)24(20-13)12-18(26)22(3)16-6-7-17-21-25(11-15-4-5-15)19(27)23(17)9-8-16/h10,15-16H,4-9,11-12H2,1-3H3
InChIKeyANYLWZFOFFNKMP-UHFFFAOYSA-N
XLogP1.13
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.13
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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide 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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide?
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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide (CID 91922728) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide.
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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide?
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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide is Cc1cc(C)n(CC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)n1.
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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide?
The InChIKey is ANYLWZFOFFNKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-13-10-14(2)24(20-13)12-18(26)22(3)16-6-7-17-21-25(11-15-4-5-15)19(27)23(17)9-8-16/h10,15-16H,4-9,11-12H2,1-3H3.
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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide has a molecular weight of 372.47 g/mol, XLogP of 1.13, 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]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 91922728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).