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

C19H30N6O — CID 91922739

IUPAC2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCCn1cc(CN(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c(C)n1
InChIInChI=1S/C19H30N6O/c1-4-23-13-16(14(2)20-23)12-22(3)17-7-8-18-21-25(11-15-5-6-15)19(26)24(18)10-9-17/h13,15,17H,4-12H2,1-3H3
InChIKeyBXVJAFSRJLYGPW-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.82
Rot. Bonds6

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

2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 91922739) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID91922739
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCCn1cc(CN(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c(C)n1
InChIInChI=1S/C19H30N6O/c1-4-23-13-16(14(2)20-23)12-22(3)17-7-8-18-21-25(11-15-5-6-15)19(26)24(18)10-9-17/h13,15,17H,4-12H2,1-3H3
InChIKeyBXVJAFSRJLYGPW-UHFFFAOYSA-N
XLogP1.82
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 91922739) is 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CCn1cc(CN(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c(C)n1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is BXVJAFSRJLYGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-4-23-13-16(14(2)20-23)12-22(3)17-7-8-18-21-25(11-15-5-6-15)19(26)24(18)10-9-17/h13,15,17H,4-12H2,1-3H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 358.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylamino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 91922739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).