5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide

C21H19Cl2N3O — CID 166349647

IUPAC5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCc3c(Cl)cc(Cl)cc32)c1Cc1ccccc1
InChIInChI=1S/C21H19Cl2N3O/c1-26-20(9-13-5-3-2-4-6-13)17(12-24-26)21(27)25-19-8-7-15-16(19)10-14(22)11-18(15)23/h2-6,10-12,19H,7-9H2,1H3,(H,25,27)
InChIKeyTUNHWVYIHTYFKT-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.74
Rot. Bonds4

About 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide

5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 166349647) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide
PubChem CID166349647
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCc3c(Cl)cc(Cl)cc32)c1Cc1ccccc1
InChIInChI=1S/C21H19Cl2N3O/c1-26-20(9-13-5-3-2-4-6-13)17(12-24-26)21(27)25-19-8-7-15-16(19)10-14(22)11-18(15)23/h2-6,10-12,19H,7-9H2,1H3,(H,25,27)
InChIKeyTUNHWVYIHTYFKT-UHFFFAOYSA-N
XLogP4.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide (CID 166349647) is 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NC2CCc3c(Cl)cc(Cl)cc32)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is TUNHWVYIHTYFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c1-26-20(9-13-5-3-2-4-6-13)17(12-24-26)21(27)25-19-8-7-15-16(19)10-14(22)11-18(15)23/h2-6,10-12,19H,7-9H2,1H3,(H,25,27).
What are the key properties of 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide?
5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 400.31 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166349647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).