1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one

C18H19BrClN3O — CID 68884109

IUPAC1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCc2c(Cc3ccc(Br)cc3Cl)n[nH]c2C1
InChIInChI=1S/C18H19BrClN3O/c19-12-4-3-11(15(20)9-12)8-16-14-6-5-13(10-17(14)22-21-16)23-7-1-2-18(23)24/h3-4,9,13H,1-2,5-8,10H2,(H,21,22)
InChIKeyCUVKQCVCMYMQCL-UHFFFAOYSA-N
MW408.73 g/mol
LogP3.90
Rot. Bonds3

About 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one

1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one (PubChem CID 68884109) has the molecular formula C18H19BrClN3O and a molecular weight of 408.73 g/mol. Its IUPAC name is 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one
PubChem CID68884109
Molecular FormulaC18H19BrClN3O
Molecular Weight408.73 g/mol
Exact Mass407.04
IUPAC Name1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCc2c(Cc3ccc(Br)cc3Cl)n[nH]c2C1
InChIInChI=1S/C18H19BrClN3O/c19-12-4-3-11(15(20)9-12)8-16-14-6-5-13(10-17(14)22-21-16)23-7-1-2-18(23)24/h3-4,9,13H,1-2,5-8,10H2,(H,21,22)
InChIKeyCUVKQCVCMYMQCL-UHFFFAOYSA-N
XLogP3.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one (CID 68884109) is 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one is O=C1CCCN1C1CCc2c(Cc3ccc(Br)cc3Cl)n[nH]c2C1.
What is the InChIKey of 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one?
The InChIKey is CUVKQCVCMYMQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O/c19-12-4-3-11(15(20)9-12)8-16-14-6-5-13(10-17(14)22-21-16)23-7-1-2-18(23)24/h3-4,9,13H,1-2,5-8,10H2,(H,21,22).
What are the key properties of 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one?
1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one has a molecular weight of 408.73 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 68884109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).