3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid

C19H20N4O3 — CID 175883245

IUPAC3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid
SMILESCC(=CNc1cc(-n2ccc(C(C)C)n2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C19H20N4O3/c1-11(2)15-4-6-23(22-15)17-8-16(21-10-12(3)19(24)25)14(9-20)13-5-7-26-18(13)17/h4,6,8,10-11,21H,5,7H2,1-3H3,(H,24,25)
InChIKeyZCYUYGHHVCIYMB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.20
Rot. Bonds5

About 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid

3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid (PubChem CID 175883245) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid
PubChem CID175883245
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid
SMILESCC(=CNc1cc(-n2ccc(C(C)C)n2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C19H20N4O3/c1-11(2)15-4-6-23(22-15)17-8-16(21-10-12(3)19(24)25)14(9-20)13-5-7-26-18(13)17/h4,6,8,10-11,21H,5,7H2,1-3H3,(H,24,25)
InChIKeyZCYUYGHHVCIYMB-UHFFFAOYSA-N
XLogP3.20
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid (CID 175883245) is 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid is CC(=CNc1cc(-n2ccc(C(C)C)n2)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid?
The InChIKey is ZCYUYGHHVCIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11(2)15-4-6-23(22-15)17-8-16(21-10-12(3)19(24)25)14(9-20)13-5-7-26-18(13)17/h4,6,8,10-11,21H,5,7H2,1-3H3,(H,24,25).
What are the key properties of 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid?
3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyano-7-(3-propan-2-ylpyrazol-1-yl)-2,3-dihydro-1-benzofuran-5-yl]amino]-2-methylprop-2-enoic acid is sourced from PubChem (CID 175883245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).