2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid

C17H14FN3O2 — CID 110452897

IUPAC2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H14FN3O2/c18-15-8-4-7-14(17(22)23)16(15)20-13-9-19-21(11-13)10-12-5-2-1-3-6-12/h1-9,11,20H,10H2,(H,22,23)
InChIKeyNJSHMPVTAFQIDX-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.51
Rot. Bonds5

About 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid

2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid (PubChem CID 110452897) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid
PubChem CID110452897
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H14FN3O2/c18-15-8-4-7-14(17(22)23)16(15)20-13-9-19-21(11-13)10-12-5-2-1-3-6-12/h1-9,11,20H,10H2,(H,22,23)
InChIKeyNJSHMPVTAFQIDX-UHFFFAOYSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 39853418
2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
CID 110452864
N-(1-benzylpyrazol-4-yl)-2-fluoro-5-methylpyrimidin-4-amine
CID 164643893
2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
CID 62231031
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 35521452
1-benzyl-N-(2-fluoroethyl)pyrazol-4-amine
CID 130992839
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
N-(1-benzylpyrazol-4-yl)pyridin-2-amine
CID 82537528

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid (CID 110452897) is 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid?
The InChIKey is NJSHMPVTAFQIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-15-8-4-7-14(17(22)23)16(15)20-13-9-19-21(11-13)10-12-5-2-1-3-6-12/h1-9,11,20H,10H2,(H,22,23).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid?
2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid has a molecular weight of 311.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 110452897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).