2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide

C16H17FN4O2 — CID 97075703

IUPAC2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide
SMILESCn1ccc(NC(=O)C(=O)N2CCC[C@H]2c2cccc(F)c2)n1
InChIInChI=1S/C16H17FN4O2/c1-20-9-7-14(19-20)18-15(22)16(23)21-8-3-6-13(21)11-4-2-5-12(17)10-11/h2,4-5,7,9-10,13H,3,6,8H2,1H3,(H,18,19,22)/t13-/m0/s1
InChIKeyVRMWZEWQJIHSDN-ZDUSSCGKSA-N
MW316.34 g/mol
LogP1.86
Rot. Bonds2

About 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide

2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide (PubChem CID 97075703) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide
PubChem CID97075703
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide
SMILESCn1ccc(NC(=O)C(=O)N2CCC[C@H]2c2cccc(F)c2)n1
InChIInChI=1S/C16H17FN4O2/c1-20-9-7-14(19-20)18-15(22)16(23)21-8-3-6-13(21)11-4-2-5-12(17)10-11/h2,4-5,7,9-10,13H,3,6,8H2,1H3,(H,18,19,22)/t13-/m0/s1
InChIKeyVRMWZEWQJIHSDN-ZDUSSCGKSA-N
XLogP1.86
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide?
The IUPAC name of 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide (CID 97075703) is 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide?
The canonical SMILES for 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide is Cn1ccc(NC(=O)C(=O)N2CCC[C@H]2c2cccc(F)c2)n1.
What is the InChIKey of 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide?
The InChIKey is VRMWZEWQJIHSDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-20-9-7-14(19-20)18-15(22)16(23)21-8-3-6-13(21)11-4-2-5-12(17)10-11/h2,4-5,7,9-10,13H,3,6,8H2,1H3,(H,18,19,22)/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide?
2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide has a molecular weight of 316.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 97075703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).