[3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C20H28N4O — CID 24790525

IUPAC[3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1C
InChIInChI=1S/C20H28N4O/c1-13(2)18-11-19(23-22-18)20(25)24-9-5-6-17(12-24)21-16-8-7-14(3)15(4)10-16/h7-8,10-11,13,17,21H,5-6,9,12H2,1-4H3,(H,22,23)
InChIKeyKCYOVRXOFBTWHI-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.87
Rot. Bonds4

About [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 24790525) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID24790525
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1C
InChIInChI=1S/C20H28N4O/c1-13(2)18-11-19(23-22-18)20(25)24-9-5-6-17(12-24)21-16-8-7-14(3)15(4)10-16/h7-8,10-11,13,17,21H,5-6,9,12H2,1-4H3,(H,22,23)
InChIKeyKCYOVRXOFBTWHI-UHFFFAOYSA-N
XLogP3.87
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 24790525) is [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1C.
What is the InChIKey of [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is KCYOVRXOFBTWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-13(2)18-11-19(23-22-18)20(25)24-9-5-6-17(12-24)21-16-8-7-14(3)15(4)10-16/h7-8,10-11,13,17,21H,5-6,9,12H2,1-4H3,(H,22,23).
What are the key properties of [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylanilino)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 24790525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).