[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone

C20H27N3O — CID 138058613

IUPAC[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
SMILESCc1ccc(C)c(C2CCCN2C(=O)c2ccnn2CC(C)C)c1
InChIInChI=1S/C20H27N3O/c1-14(2)13-23-19(9-10-21-23)20(24)22-11-5-6-18(22)17-12-15(3)7-8-16(17)4/h7-10,12,14,18H,5-6,11,13H2,1-4H3
InChIKeyREZPVEXJQJPADX-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.13
Rot. Bonds4

About [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone

[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone (PubChem CID 138058613) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
PubChem CID138058613
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
SMILESCc1ccc(C)c(C2CCCN2C(=O)c2ccnn2CC(C)C)c1
InChIInChI=1S/C20H27N3O/c1-14(2)13-23-19(9-10-21-23)20(24)22-11-5-6-18(22)17-12-15(3)7-8-16(17)4/h7-10,12,14,18H,5-6,11,13H2,1-4H3
InChIKeyREZPVEXJQJPADX-UHFFFAOYSA-N
XLogP4.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
The IUPAC name of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone (CID 138058613) is [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
The canonical SMILES for [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone is Cc1ccc(C)c(C2CCCN2C(=O)c2ccnn2CC(C)C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
The InChIKey is REZPVEXJQJPADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-14(2)13-23-19(9-10-21-23)20(24)22-11-5-6-18(22)17-12-15(3)7-8-16(17)4/h7-10,12,14,18H,5-6,11,13H2,1-4H3.
What are the key properties of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone has a molecular weight of 325.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 138058613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).