2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid

C17H19N3O3S — CID 120696310

IUPAC2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2SCCc3ccccc32)cn1
InChIInChI=1S/C17H19N3O3S/c1-17(2,16(22)23)20-10-12(9-18-20)19-15(21)14-13-6-4-3-5-11(13)7-8-24-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyLENIYRXQLXPBDM-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.67
Rot. Bonds4

About 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid

2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696310) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696310
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2SCCc3ccccc32)cn1
InChIInChI=1S/C17H19N3O3S/c1-17(2,16(22)23)20-10-12(9-18-20)19-15(21)14-13-6-4-3-5-11(13)7-8-24-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyLENIYRXQLXPBDM-UHFFFAOYSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid (CID 120696310) is 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)C2SCCc3ccccc32)cn1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is LENIYRXQLXPBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-17(2,16(22)23)20-10-12(9-18-20)19-15(21)14-13-6-4-3-5-11(13)7-8-24-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).