3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

C18H19ClN6O2 — CID 86785492

IUPAC3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCC(n2cc(Cl)cn2)CC1
InChIInChI=1S/C18H19ClN6O2/c19-13-11-20-25(12-13)14-5-8-23(9-6-14)17(26)7-10-24-18(27)15-3-1-2-4-16(15)21-22-24/h1-4,11-12,14H,5-10H2
InChIKeyUWBDYMZYXUAWNH-UHFFFAOYSA-N
MW386.84 g/mol
LogP1.90
Rot. Bonds4

About 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 86785492) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID86785492
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCC(n2cc(Cl)cn2)CC1
InChIInChI=1S/C18H19ClN6O2/c19-13-11-20-25(12-13)14-5-8-23(9-6-14)17(26)7-10-24-18(27)15-3-1-2-4-16(15)21-22-24/h1-4,11-12,14H,5-10H2
InChIKeyUWBDYMZYXUAWNH-UHFFFAOYSA-N
XLogP1.90
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 55955876
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 86785492) is 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(CCn1nnc2ccccc2c1=O)N1CCC(n2cc(Cl)cn2)CC1.
What is the InChIKey of 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UWBDYMZYXUAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c19-13-11-20-25(12-13)14-5-8-23(9-6-14)17(26)7-10-24-18(27)15-3-1-2-4-16(15)21-22-24/h1-4,11-12,14H,5-10H2.
What are the key properties of 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 386.84 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 86785492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).