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

C21H30N4O — CID 45176595

IUPAC3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C21H30N4O/c1-16(2)18-6-8-19(9-7-18)23-20-5-4-13-24(15-20)21(26)11-14-25-17(3)10-12-22-25/h6-10,12,16,20,23H,4-5,11,13-15H2,1-3H3
InChIKeyBVZKRPHEQGWWRQ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.81
Rot. Bonds6

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

3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one (PubChem CID 45176595) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
PubChem CID45176595
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C21H30N4O/c1-16(2)18-6-8-19(9-7-18)23-20-5-4-13-24(15-20)21(26)11-14-25-17(3)10-12-22-25/h6-10,12,16,20,23H,4-5,11,13-15H2,1-3H3
InChIKeyBVZKRPHEQGWWRQ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one (CID 45176595) is 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one is Cc1ccnn1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The InChIKey is BVZKRPHEQGWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16(2)18-6-8-19(9-7-18)23-20-5-4-13-24(15-20)21(26)11-14-25-17(3)10-12-22-25/h6-10,12,16,20,23H,4-5,11,13-15H2,1-3H3.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45176595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).