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

C24H33N3O3 — CID 24794072

IUPAC1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1
InChIInChI=1S/C24H33N3O3/c1-16(2)30-21-10-6-8-19(14-21)24(29)20-9-7-13-27(15-20)23(28)12-11-22-17(3)25-26(5)18(22)4/h6,8,10,14,16,20H,7,9,11-13,15H2,1-5H3
InChIKeyCMTYBHNKMVCODM-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.88
Rot. Bonds7

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

1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 24794072) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID24794072
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1
InChIInChI=1S/C24H33N3O3/c1-16(2)30-21-10-6-8-19(14-21)24(29)20-9-7-13-27(15-20)23(28)12-11-22-17(3)25-26(5)18(22)4/h6,8,10,14,16,20H,7,9,11-13,15H2,1-5H3
InChIKeyCMTYBHNKMVCODM-UHFFFAOYSA-N
XLogP3.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 24794072) is 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1.
What is the InChIKey of 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is CMTYBHNKMVCODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16(2)30-21-10-6-8-19(14-21)24(29)20-9-7-13-27(15-20)23(28)12-11-22-17(3)25-26(5)18(22)4/h6,8,10,14,16,20H,7,9,11-13,15H2,1-5H3.
What are the key properties of 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 411.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 24794072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).