ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone

C24H29N3O — CID 171543540

IUPACethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone
SMILESCC.Cc1c(C(=O)N2CCCCC2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H23N3O.C2H6/c1-17-20(22(26)24-15-9-4-10-16-24)23-25(19-13-7-3-8-14-19)21(17)18-11-5-2-6-12-18;1-2/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3;1-2H3
InChIKeyXXKVYVIHRUNANH-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.50
Rot. Bonds3

About ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone

ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 171543540) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Nameethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone
PubChem CID171543540
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Nameethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone
SMILESCC.Cc1c(C(=O)N2CCCCC2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H23N3O.C2H6/c1-17-20(22(26)24-15-9-4-10-16-24)23-25(19-13-7-3-8-14-19)21(17)18-11-5-2-6-12-18;1-2/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3;1-2H3
InChIKeyXXKVYVIHRUNANH-UHFFFAOYSA-N
XLogP5.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone (CID 171543540) is ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone is CC.Cc1c(C(=O)N2CCCCC2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is XXKVYVIHRUNANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O.C2H6/c1-17-20(22(26)24-15-9-4-10-16-24)23-25(19-13-7-3-8-14-19)21(17)18-11-5-2-6-12-18;1-2/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3;1-2H3.
What are the key properties of ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone?
ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 375.52 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 171543540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).