(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C17H19ClN4O — CID 56858080

IUPAC(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCc1c(CN2C[C@@H]3C[C@H]2C(=O)N3c2cccc(Cl)c2)cnn1C
InChIInChI=1S/C17H19ClN4O/c1-11-12(8-19-20(11)2)9-21-10-15-7-16(21)17(23)22(15)14-5-3-4-13(18)6-14/h3-6,8,15-16H,7,9-10H2,1-2H3/t15-,16-/m0/s1
InChIKeyUXJKSYAGPRJBMA-HOTGVXAUSA-N
MW330.82 g/mol
LogP2.37
Rot. Bonds3

About (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 56858080) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID56858080
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCc1c(CN2C[C@@H]3C[C@H]2C(=O)N3c2cccc(Cl)c2)cnn1C
InChIInChI=1S/C17H19ClN4O/c1-11-12(8-19-20(11)2)9-21-10-15-7-16(21)17(23)22(15)14-5-3-4-13(18)6-14/h3-6,8,15-16H,7,9-10H2,1-2H3/t15-,16-/m0/s1
InChIKeyUXJKSYAGPRJBMA-HOTGVXAUSA-N
XLogP2.37
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 56858080) is (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is Cc1c(CN2C[C@@H]3C[C@H]2C(=O)N3c2cccc(Cl)c2)cnn1C.
What is the InChIKey of (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is UXJKSYAGPRJBMA-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11-12(8-19-20(11)2)9-21-10-15-7-16(21)17(23)22(15)14-5-3-4-13(18)6-14/h3-6,8,15-16H,7,9-10H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 330.82 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 56858080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).