(4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

C21H29N3O — CID 44629409

IUPAC(4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCn1cc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1
InChIInChI=1S/C21H29N3O/c1-21(2,3)19-9-7-17(8-10-19)20(25)18-6-5-11-24(15-18)14-16-12-22-23(4)13-16/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3
InChIKeyUOCAFXNMIYTDTM-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.81
Rot. Bonds4

About (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

(4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 44629409) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID44629409
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCn1cc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1
InChIInChI=1S/C21H29N3O/c1-21(2,3)19-9-7-17(8-10-19)20(25)18-6-5-11-24(15-18)14-16-12-22-23(4)13-16/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3
InChIKeyUOCAFXNMIYTDTM-UHFFFAOYSA-N
XLogP3.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (CID 44629409) is (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is Cn1cc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1.
What is the InChIKey of (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is UOCAFXNMIYTDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-21(2,3)19-9-7-17(8-10-19)20(25)18-6-5-11-24(15-18)14-16-12-22-23(4)13-16/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
(4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 339.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 44629409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).