N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H23N3O3 — CID 71875400

IUPACN-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCn1cc(C(NC(=O)C2Cc3ccccc3C(=O)O2)C(C)(C)C)cn1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)16(13-10-20-22(4)11-13)21-17(23)15-9-12-7-5-6-8-14(12)18(24)25-15/h5-8,10-11,15-16H,9H2,1-4H3,(H,21,23)
InChIKeyHPUXMWFGMGFSRM-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.41
Rot. Bonds3

About N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 71875400) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID71875400
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCn1cc(C(NC(=O)C2Cc3ccccc3C(=O)O2)C(C)(C)C)cn1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)16(13-10-20-22(4)11-13)21-17(23)15-9-12-7-5-6-8-14(12)18(24)25-15/h5-8,10-11,15-16H,9H2,1-4H3,(H,21,23)
InChIKeyHPUXMWFGMGFSRM-UHFFFAOYSA-N
XLogP2.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 71875400) is N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cn1cc(C(NC(=O)C2Cc3ccccc3C(=O)O2)C(C)(C)C)cn1.
What is the InChIKey of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is HPUXMWFGMGFSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)16(13-10-20-22(4)11-13)21-17(23)15-9-12-7-5-6-8-14(12)18(24)25-15/h5-8,10-11,15-16H,9H2,1-4H3,(H,21,23).
What are the key properties of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 71875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).