3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid

C18H14FN3O3 — CID 75417886

IUPAC3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H14FN3O3/c19-15-7-6-13(18(24)25)8-16(15)21-17(23)14-9-20-22(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)(H,24,25)
InChIKeyFYOZSKJGSXDJDN-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.02
Rot. Bonds5

About 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid

3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 75417886) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID75417886
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H14FN3O3/c19-15-7-6-13(18(24)25)8-16(15)21-17(23)14-9-20-22(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)(H,24,25)
InChIKeyFYOZSKJGSXDJDN-UHFFFAOYSA-N
XLogP3.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid (CID 75417886) is 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is FYOZSKJGSXDJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-15-7-6-13(18(24)25)8-16(15)21-17(23)14-9-20-22(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,23)(H,24,25).
What are the key properties of 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid?
3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 339.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazole-4-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 75417886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).