2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone

C17H25N7O — CID 46480110

IUPAC2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cccn1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H25N7O/c25-17(14-23-7-4-6-18-23)22-11-9-21(10-12-22)13-16-20-19-15-5-2-1-3-8-24(15)16/h4,6-7H,1-3,5,8-14H2
InChIKeyBNUPMPBNTDLQBW-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.55
Rot. Bonds4

About 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone

2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 46480110) has the molecular formula C17H25N7O and a molecular weight of 343.44 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-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID46480110
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cccn1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H25N7O/c25-17(14-23-7-4-6-18-23)22-11-9-21(10-12-22)13-16-20-19-15-5-2-1-3-8-24(15)16/h4,6-7H,1-3,5,8-14H2
InChIKeyBNUPMPBNTDLQBW-UHFFFAOYSA-N
XLogP0.55
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-ylmethyl)piperazin-1-yl]ethanone?
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-ylmethyl)piperazin-1-yl]ethanone (CID 46480110) is 2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone.
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-ylmethyl)piperazin-1-yl]ethanone?
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-ylmethyl)piperazin-1-yl]ethanone is O=C(Cn1cccn1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
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-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is BNUPMPBNTDLQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c25-17(14-23-7-4-6-18-23)22-11-9-21(10-12-22)13-16-20-19-15-5-2-1-3-8-24(15)16/h4,6-7H,1-3,5,8-14H2.
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-ylmethyl)piperazin-1-yl]ethanone?
2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 343.44 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46480110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).