(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C25H25ClN4O3 — CID 26338188

IUPAC(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H25ClN4O3/c1-15-20(16(2)30(27-15)18-7-5-4-6-8-18)13-24(31)28-14-19-12-22(28)25(32)29(19)21-11-17(26)9-10-23(21)33-3/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1
InChIKeyZMNZDFRQEHFKQL-UGKGYDQZSA-N
MW464.95 g/mol
LogP3.71
Rot. Bonds5

About (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 26338188) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID26338188
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H25ClN4O3/c1-15-20(16(2)30(27-15)18-7-5-4-6-8-18)13-24(31)28-14-19-12-22(28)25(32)29(19)21-11-17(26)9-10-23(21)33-3/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1
InChIKeyZMNZDFRQEHFKQL-UGKGYDQZSA-N
XLogP3.71
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42371250
(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42424323
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436885
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
[1-(5-chloro-2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39365870
(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26349041
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
(2S,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128975644
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55632726

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 26338188) is (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZMNZDFRQEHFKQL-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-15-20(16(2)30(27-15)18-7-5-4-6-8-18)13-24(31)28-14-19-12-22(28)25(32)29(19)21-11-17(26)9-10-23(21)33-3/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 464.95 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 26338188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).