3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid

C16H16FN3O3 — CID 136556284

IUPAC3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2ccnn2CC2CCC2)c1
InChIInChI=1S/C16H16FN3O3/c17-12-5-4-11(16(22)23)8-13(12)19-15(21)14-6-7-18-20(14)9-10-2-1-3-10/h4-8,10H,1-3,9H2,(H,19,21)(H,22,23)
InChIKeyLDZPNDUPVDXGSH-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.77
Rot. Bonds5

About 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid

3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid (PubChem CID 136556284) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid
PubChem CID136556284
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2ccnn2CC2CCC2)c1
InChIInChI=1S/C16H16FN3O3/c17-12-5-4-11(16(22)23)8-13(12)19-15(21)14-6-7-18-20(14)9-10-2-1-3-10/h4-8,10H,1-3,9H2,(H,19,21)(H,22,23)
InChIKeyLDZPNDUPVDXGSH-UHFFFAOYSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 107400276
3-[(2-aminocyclohexanecarbonyl)amino]-4-fluorobenzoic acid
CID 64823949
N-(2-fluoro-5-methylphenyl)-2-propylpyrazole-3-carboxamide
CID 35532539
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 107496656
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
3-[(2,5-difluorobenzoyl)amino]-4-fluorobenzoic acid
CID 60748401

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid (CID 136556284) is 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2ccnn2CC2CCC2)c1.
What is the InChIKey of 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid?
The InChIKey is LDZPNDUPVDXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-12-5-4-11(16(22)23)8-13(12)19-15(21)14-6-7-18-20(14)9-10-2-1-3-10/h4-8,10H,1-3,9H2,(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid?
3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid has a molecular weight of 317.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclobutylmethyl)pyrazole-3-carbonyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 136556284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).