2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H20ClN3O4 — CID 59054506

IUPAC2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H20ClN3O4/c1-13-18(11-22(28)29)14(2)27(26-13)12-16-7-8-17(10-19(16)24)25-23(30)21-9-15-5-3-4-6-20(15)31-21/h3-10H,11-12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyAOSSVPQNGRXRTR-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.83
Rot. Bonds6

About 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054506) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054506
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H20ClN3O4/c1-13-18(11-22(28)29)14(2)27(26-13)12-16-7-8-17(10-19(16)24)25-23(30)21-9-15-5-3-4-6-20(15)31-21/h3-10H,11-12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyAOSSVPQNGRXRTR-UHFFFAOYSA-N
XLogP4.83
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054506) is 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is AOSSVPQNGRXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-13-18(11-22(28)29)14(2)27(26-13)12-16-7-8-17(10-19(16)24)25-23(30)21-9-15-5-3-4-6-20(15)31-21/h3-10H,11-12H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 437.88 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1-benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).