1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C23H34N4O — CID 24816748

IUPAC1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C23H34N4O/c1-16(2)19-8-10-20(11-9-19)24-21-7-6-14-27(15-21)23(28)13-12-22-17(3)25-26(5)18(22)4/h8-11,16,21,24H,6-7,12-15H2,1-5H3
InChIKeyFVFDIBVQVVNECW-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.20
Rot. Bonds6

About 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 24816748) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID24816748
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C23H34N4O/c1-16(2)19-8-10-20(11-9-19)24-21-7-6-14-27(15-21)23(28)13-12-22-17(3)25-26(5)18(22)4/h8-11,16,21,24H,6-7,12-15H2,1-5H3
InChIKeyFVFDIBVQVVNECW-UHFFFAOYSA-N
XLogP4.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 24816748) is 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is FVFDIBVQVVNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-16(2)19-8-10-20(11-9-19)24-21-7-6-14-27(15-21)23(28)13-12-22-17(3)25-26(5)18(22)4/h8-11,16,21,24H,6-7,12-15H2,1-5H3.
What are the key properties of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 382.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 24816748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).