3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one

C21H30N4O — CID 24793068

IUPAC3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H30N4O/c1-16(2)18-7-9-19(10-8-18)23-20-5-4-12-25(15-20)21(26)11-6-17-13-22-24(3)14-17/h7-10,13-14,16,20,23H,4-6,11-12,15H2,1-3H3
InChIKeyPOAHULIOMNDVLH-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.58
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one (PubChem CID 24793068) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
PubChem CID24793068
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H30N4O/c1-16(2)18-7-9-19(10-8-18)23-20-5-4-12-25(15-20)21(26)11-6-17-13-22-24(3)14-17/h7-10,13-14,16,20,23H,4-6,11-12,15H2,1-3H3
InChIKeyPOAHULIOMNDVLH-UHFFFAOYSA-N
XLogP3.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one (CID 24793068) is 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one is CC(C)c1ccc(NC2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The InChIKey is POAHULIOMNDVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16(2)18-7-9-19(10-8-18)23-20-5-4-12-25(15-20)21(26)11-6-17-13-22-24(3)14-17/h7-10,13-14,16,20,23H,4-6,11-12,15H2,1-3H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24793068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).