[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone

C19H32N4O2 — CID 72896555

IUPAC[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C19H32N4O2/c1-4-23-16(11-15(20-23)10-14(2)3)19(25)22-12-17(18(24)13-22)21-8-6-5-7-9-21/h11,14,17-18,24H,4-10,12-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyGOKFQCLOWHZIRZ-ROUUACIJSA-N
MW348.49 g/mol
LogP1.77
Rot. Bonds5

About [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone

[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 72896555) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID72896555
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C19H32N4O2/c1-4-23-16(11-15(20-23)10-14(2)3)19(25)22-12-17(18(24)13-22)21-8-6-5-7-9-21/h11,14,17-18,24H,4-10,12-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyGOKFQCLOWHZIRZ-ROUUACIJSA-N
XLogP1.77
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone (CID 72896555) is [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone is CCn1nc(CC(C)C)cc1C(=O)N1C[C@H](O)[C@@H](N2CCCCC2)C1.
What is the InChIKey of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is GOKFQCLOWHZIRZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-4-23-16(11-15(20-23)10-14(2)3)19(25)22-12-17(18(24)13-22)21-8-6-5-7-9-21/h11,14,17-18,24H,4-10,12-13H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone?
[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 348.49 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72896555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).