1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one

C27H23ClN4O2S — CID 157220769

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one
SMILESCc1cccc(Cn2[nH]c(=O)c3ccccc32)c1.O=c1[nH]n(Cc2ccc(Cl)s2)c2ccccc12
InChIInChI=1S/C15H14N2O.C12H9ClN2OS/c1-11-5-4-6-12(9-11)10-17-14-8-3-2-7-13(14)15(18)16-17;13-11-6-5-8(17-11)7-15-10-4-2-1-3-9(10)12(16)14-15/h2-9H,10H2,1H3,(H,16,18);1-6H,7H2,(H,14,16)
InChIKeyASYRBSZTPYJXGB-UHFFFAOYSA-N
MW503.03 g/mol
LogP5.78
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one

1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one (PubChem CID 157220769) has the molecular formula C27H23ClN4O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one
PubChem CID157220769
Molecular FormulaC27H23ClN4O2S
Molecular Weight503.03 g/mol
Exact Mass502.12
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one
SMILESCc1cccc(Cn2[nH]c(=O)c3ccccc32)c1.O=c1[nH]n(Cc2ccc(Cl)s2)c2ccccc12
InChIInChI=1S/C15H14N2O.C12H9ClN2OS/c1-11-5-4-6-12(9-11)10-17-14-8-3-2-7-13(14)15(18)16-17;13-11-6-5-8(17-11)7-15-10-4-2-1-3-9(10)12(16)14-15/h2-9H,10H2,1H3,(H,16,18);1-6H,7H2,(H,14,16)
InChIKeyASYRBSZTPYJXGB-UHFFFAOYSA-N
XLogP5.78
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one (CID 157220769) is 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one is Cc1cccc(Cn2[nH]c(=O)c3ccccc32)c1.O=c1[nH]n(Cc2ccc(Cl)s2)c2ccccc12.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one?
The InChIKey is ASYRBSZTPYJXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C12H9ClN2OS/c1-11-5-4-6-12(9-11)10-17-14-8-3-2-7-13(14)15(18)16-17;13-11-6-5-8(17-11)7-15-10-4-2-1-3-9(10)12(16)14-15/h2-9H,10H2,1H3,(H,16,18);1-6H,7H2,(H,14,16).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one?
1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one has a molecular weight of 503.03 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-2H-indazol-3-one;1-[(3-methylphenyl)methyl]-2H-indazol-3-one is sourced from PubChem (CID 157220769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).