(4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide

C17H22N4O2 — CID 98258864

IUPAC(4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide
SMILESCC1=NN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C17H22N4O2/c1-12-15(17(23)20(2)19-12)16(22)18-13-8-4-5-9-14(13)21-10-6-3-7-11-21/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyGJAYTBMADQTBCH-HNNXBMFYSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds3

About (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide

(4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide (PubChem CID 98258864) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide
PubChem CID98258864
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide
SMILESCC1=NN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C17H22N4O2/c1-12-15(17(23)20(2)19-12)16(22)18-13-8-4-5-9-14(13)21-10-6-3-7-11-21/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyGJAYTBMADQTBCH-HNNXBMFYSA-N
XLogP2.08
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide?
The IUPAC name of (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide (CID 98258864) is (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide.
What is the SMILES notation for (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide?
The canonical SMILES for (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide is CC1=NN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1N1CCCCC1.
What is the InChIKey of (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide?
The InChIKey is GJAYTBMADQTBCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-15(17(23)20(2)19-12)16(22)18-13-8-4-5-9-14(13)21-10-6-3-7-11-21/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide?
(4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,3-dimethyl-5-oxo-N-(2-piperidin-1-ylphenyl)-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 98258864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).