3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid

C15H13ClN2O3 — CID 167820167

IUPAC3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cc1coc2ccccc12)(C(=O)O)n1cc(Cl)cn1
InChIInChI=1S/C15H13ClN2O3/c1-15(14(19)20,18-8-11(16)7-17-18)6-10-9-21-13-5-3-2-4-12(10)13/h2-5,7-9H,6H2,1H3,(H,19,20)
InChIKeyKHAHRXBHDKYTOV-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.33
Rot. Bonds4

About 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid

3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 167820167) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid
PubChem CID167820167
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cc1coc2ccccc12)(C(=O)O)n1cc(Cl)cn1
InChIInChI=1S/C15H13ClN2O3/c1-15(14(19)20,18-8-11(16)7-17-18)6-10-9-21-13-5-3-2-4-12(10)13/h2-5,7-9H,6H2,1H3,(H,19,20)
InChIKeyKHAHRXBHDKYTOV-UHFFFAOYSA-N
XLogP3.33
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 121229043
2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128171
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 80702675
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
N-(1-benzofuran-3-ylmethyl)-2-methylpyrazole-3-carboxamide
CID 136525744
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
3-(1-benzofuran-3-ylmethylamino)benzoic acid
CID 80701632
methyl 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanoate
CID 80700686
2-(1-benzofuran-3-yl)-N-benzyl-N-methylacetamide
CID 110851126
2-(4-chloropyrazol-1-yl)-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19327270

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid (CID 167820167) is 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid is CC(Cc1coc2ccccc12)(C(=O)O)n1cc(Cl)cn1.
What is the InChIKey of 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is KHAHRXBHDKYTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-15(14(19)20,18-8-11(16)7-17-18)6-10-9-21-13-5-3-2-4-12(10)13/h2-5,7-9H,6H2,1H3,(H,19,20).
What are the key properties of 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid?
3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 167820167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).