1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one

C17H22N4O — CID 95321611

IUPAC1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESCn1cc([C@H]2CCCN2C(=O)CCCc2ccccn2)cn1
InChIInChI=1S/C17H22N4O/c1-20-13-14(12-19-20)16-8-5-11-21(16)17(22)9-4-7-15-6-2-3-10-18-15/h2-3,6,10,12-13,16H,4-5,7-9,11H2,1H3/t16-/m1/s1
InChIKeyAALMZUVIDRTFMU-MRXNPFEDSA-N
MW298.39 g/mol
LogP2.50
Rot. Bonds5

About 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one

1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one (PubChem CID 95321611) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
PubChem CID95321611
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESCn1cc([C@H]2CCCN2C(=O)CCCc2ccccn2)cn1
InChIInChI=1S/C17H22N4O/c1-20-13-14(12-19-20)16-8-5-11-21(16)17(22)9-4-7-15-6-2-3-10-18-15/h2-3,6,10,12-13,16H,4-5,7-9,11H2,1H3/t16-/m1/s1
InChIKeyAALMZUVIDRTFMU-MRXNPFEDSA-N
XLogP2.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one (CID 95321611) is 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one is Cn1cc([C@H]2CCCN2C(=O)CCCc2ccccn2)cn1.
What is the InChIKey of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is AALMZUVIDRTFMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N4O/c1-20-13-14(12-19-20)16-8-5-11-21(16)17(22)9-4-7-15-6-2-3-10-18-15/h2-3,6,10,12-13,16H,4-5,7-9,11H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one?
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 95321611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).