2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one

C19H28N6O — CID 72879051

IUPAC2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCC(c2nnc3n2CCCCC3)CC1)n1cccn1
InChIInChI=1S/C19H28N6O/c1-2-16(25-12-6-10-20-25)19(26)23-13-8-15(9-14-23)18-22-21-17-7-4-3-5-11-24(17)18/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3
InChIKeySSJUUZQEZISMKW-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.56
Rot. Bonds4

About 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one

2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 72879051) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
PubChem CID72879051
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCC(c2nnc3n2CCCCC3)CC1)n1cccn1
InChIInChI=1S/C19H28N6O/c1-2-16(25-12-6-10-20-25)19(26)23-13-8-15(9-14-23)18-22-21-17-7-4-3-5-11-24(17)18/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3
InChIKeySSJUUZQEZISMKW-UHFFFAOYSA-N
XLogP2.56
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one (CID 72879051) is 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one is CCC(C(=O)N1CCC(c2nnc3n2CCCCC3)CC1)n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is SSJUUZQEZISMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-2-16(25-12-6-10-20-25)19(26)23-13-8-15(9-14-23)18-22-21-17-7-4-3-5-11-24(17)18/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3.
What are the key properties of 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72879051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).