[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

C24H26FN3O2 — CID 99883346

IUPAC[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC[C@H](c4ccc(F)cc4)C3)n(C)n2)c1
InChIInChI=1S/C24H26FN3O2/c1-27-23(15-22(26-27)18-7-5-8-21(14-18)30-2)24(29)28-13-4-3-6-19(16-28)17-9-11-20(25)12-10-17/h5,7-12,14-15,19H,3-4,6,13,16H2,1-2H3/t19-/m0/s1
InChIKeyRRTPFWMHUCNYNQ-IBGZPJMESA-N
MW407.49 g/mol
LogP4.64
Rot. Bonds4

About [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 99883346) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID99883346
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC[C@H](c4ccc(F)cc4)C3)n(C)n2)c1
InChIInChI=1S/C24H26FN3O2/c1-27-23(15-22(26-27)18-7-5-8-21(14-18)30-2)24(29)28-13-4-3-6-19(16-28)17-9-11-20(25)12-10-17/h5,7-12,14-15,19H,3-4,6,13,16H2,1-2H3/t19-/m0/s1
InChIKeyRRTPFWMHUCNYNQ-IBGZPJMESA-N
XLogP4.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone with MolForge

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Related Compounds

[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(3-phenylazepan-1-yl)methanone
CID 86263894
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121147108
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 99876809
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040
(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90593960
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122259455
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(1,3-thiazolidin-3-yl)methanone
CID 122332132
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 99903022

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 99883346) is [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCC[C@H](c4ccc(F)cc4)C3)n(C)n2)c1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is RRTPFWMHUCNYNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-27-23(15-22(26-27)18-7-5-8-21(14-18)30-2)24(29)28-13-4-3-6-19(16-28)17-9-11-20(25)12-10-17/h5,7-12,14-15,19H,3-4,6,13,16H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 407.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 99883346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).