3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

C18H26N6O — CID 56817152

IUPAC3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCCC2c2nnc3n2CCCCC3)cn1
InChIInChI=1S/C18H26N6O/c1-22-13-14(12-19-22)8-9-17(25)23-11-5-6-15(23)18-21-20-16-7-3-2-4-10-24(16)18/h12-13,15H,2-11H2,1H3
InChIKeyLFMHVJBAZKWMRG-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.03
Rot. Bonds4

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

3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 56817152) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID56817152
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCCC2c2nnc3n2CCCCC3)cn1
InChIInChI=1S/C18H26N6O/c1-22-13-14(12-19-22)8-9-17(25)23-11-5-6-15(23)18-21-20-16-7-3-2-4-10-24(16)18/h12-13,15H,2-11H2,1H3
InChIKeyLFMHVJBAZKWMRG-UHFFFAOYSA-N
XLogP2.03
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 56817152) is 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is Cn1cc(CCC(=O)N2CCCC2c2nnc3n2CCCCC3)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LFMHVJBAZKWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-13-14(12-19-22)8-9-17(25)23-11-5-6-15(23)18-21-20-16-7-3-2-4-10-24(16)18/h12-13,15H,2-11H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 342.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 56817152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).