2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid

C14H12FN3O4 — CID 124569905

IUPAC2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)[C@@H]2Cc3cc(F)ccc3O2)n1
InChIInChI=1S/C14H12FN3O4/c15-9-1-2-10-8(5-9)6-11(22-10)14(21)16-12-3-4-18(17-12)7-13(19)20/h1-5,11H,6-7H2,(H,19,20)(H,16,17,21)/t11-/m0/s1
InChIKeyDDLNTZAICWGARN-NSHDSACASA-N
MW305.27 g/mol
LogP1.05
Rot. Bonds4

About 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 124569905) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID124569905
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)[C@@H]2Cc3cc(F)ccc3O2)n1
InChIInChI=1S/C14H12FN3O4/c15-9-1-2-10-8(5-9)6-11(22-10)14(21)16-12-3-4-18(17-12)7-13(19)20/h1-5,11H,6-7H2,(H,19,20)(H,16,17,21)/t11-/m0/s1
InChIKeyDDLNTZAICWGARN-NSHDSACASA-N
XLogP1.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119231000
2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230778
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953
2-[3-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 125152855
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166212263
5-fluoro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 126779485
N-benzyl-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 146132730
(2S)-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95141743
5-fluoro-N-[2-[(2-phenylacetyl)amino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 75372981
2-[3-[(2-ethoxycyclopropanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 119230729
5-fluoro-N-(4-hydroxy-2-methylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111447538
5-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111485862

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 124569905) is 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)[C@@H]2Cc3cc(F)ccc3O2)n1.
What is the InChIKey of 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is DDLNTZAICWGARN-NSHDSACASA-N. The full InChI is InChI=1S/C14H12FN3O4/c15-9-1-2-10-8(5-9)6-11(22-10)14(21)16-12-3-4-18(17-12)7-13(19)20/h1-5,11H,6-7H2,(H,19,20)(H,16,17,21)/t11-/m0/s1.
What are the key properties of 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 305.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 124569905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).