4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid

C15H16FN5O4 — CID 68846597

IUPAC4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESNc1ccc(F)cc1.O=C1CCC(C(=O)Nc2cn[nH]c2C(=O)O)N1
InChIInChI=1S/C9H10N4O4.C6H6FN/c14-6-2-1-4(11-6)8(15)12-5-3-10-13-7(5)9(16)17;7-5-1-3-6(8)4-2-5/h3-4H,1-2H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17);1-4H,8H2
InChIKeyAGQBUORYRYIUMN-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.73
Rot. Bonds3

About 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid

4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 68846597) has the molecular formula C15H16FN5O4 and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID68846597
Molecular FormulaC15H16FN5O4
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESNc1ccc(F)cc1.O=C1CCC(C(=O)Nc2cn[nH]c2C(=O)O)N1
InChIInChI=1S/C9H10N4O4.C6H6FN/c14-6-2-1-4(11-6)8(15)12-5-3-10-13-7(5)9(16)17;7-5-1-3-6(8)4-2-5/h3-4H,1-2H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17);1-4H,8H2
InChIKeyAGQBUORYRYIUMN-UHFFFAOYSA-N
XLogP0.73
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid (CID 68846597) is 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid is Nc1ccc(F)cc1.O=C1CCC(C(=O)Nc2cn[nH]c2C(=O)O)N1.
What is the InChIKey of 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is AGQBUORYRYIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4.C6H6FN/c14-6-2-1-4(11-6)8(15)12-5-3-10-13-7(5)9(16)17;7-5-1-3-6(8)4-2-5/h3-4H,1-2H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17);1-4H,8H2.
What are the key properties of 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;4-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 68846597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).