2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

C18H21N3O3 — CID 84593854

IUPAC2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCc1ccc(O)c(C(=O)N2CCCC2CC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C18H21N3O3/c1-12-5-6-16(22)15(8-12)18(24)21-7-3-4-14(21)9-17(23)13-10-19-20(2)11-13/h5-6,8,10-11,14,22H,3-4,7,9H2,1-2H3
InChIKeyUUTGIPVMSDQIJW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.31
Rot. Bonds4

About 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 84593854) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID84593854
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCc1ccc(O)c(C(=O)N2CCCC2CC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C18H21N3O3/c1-12-5-6-16(22)15(8-12)18(24)21-7-3-4-14(21)9-17(23)13-10-19-20(2)11-13/h5-6,8,10-11,14,22H,3-4,7,9H2,1-2H3
InChIKeyUUTGIPVMSDQIJW-UHFFFAOYSA-N
XLogP2.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 84593854) is 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is Cc1ccc(O)c(C(=O)N2CCCC2CC(=O)c2cnn(C)c2)c1.
What is the InChIKey of 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is UUTGIPVMSDQIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-5-6-16(22)15(8-12)18(24)21-7-3-4-14(21)9-17(23)13-10-19-20(2)11-13/h5-6,8,10-11,14,22H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 327.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 84593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).