(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid

C17H20FN3O3 — CID 99781228

IUPAC(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid
SMILESCCCCC[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)C(=O)O
InChIInChI=1S/C17H20FN3O3/c1-2-3-4-8-14(17(23)24)20-16(22)12-10-19-21(11-12)15-9-6-5-7-13(15)18/h5-7,9-11,14H,2-4,8H2,1H3,(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyPMLCDMQPJMXZNQ-AWEZNQCLSA-N
MW333.36 g/mol
LogP2.77
Rot. Bonds8

About (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid

(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid (PubChem CID 99781228) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid
PubChem CID99781228
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid
SMILESCCCCC[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)C(=O)O
InChIInChI=1S/C17H20FN3O3/c1-2-3-4-8-14(17(23)24)20-16(22)12-10-19-21(11-12)15-9-6-5-7-13(15)18/h5-7,9-11,14H,2-4,8H2,1H3,(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyPMLCDMQPJMXZNQ-AWEZNQCLSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid?
The IUPAC name of (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid (CID 99781228) is (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid is CCCCC[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid?
The InChIKey is PMLCDMQPJMXZNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-2-3-4-8-14(17(23)24)20-16(22)12-10-19-21(11-12)15-9-6-5-7-13(15)18/h5-7,9-11,14H,2-4,8H2,1H3,(H,20,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid?
(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 99781228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).