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

C23H23F2N3O — CID 99979716

IUPAC[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H23F2N3O/c1-27-22(14-21(26-27)17-7-11-20(25)12-8-17)23(29)28-13-3-2-4-18(15-28)16-5-9-19(24)10-6-16/h5-12,14,18H,2-4,13,15H2,1H3/t18-/m1/s1
InChIKeyMDNDYTUUSJBBSC-GOSISDBHSA-N
MW395.45 g/mol
LogP4.78
Rot. Bonds3

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

[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 99979716) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID99979716
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H23F2N3O/c1-27-22(14-21(26-27)17-7-11-20(25)12-8-17)23(29)28-13-3-2-4-18(15-28)16-5-9-19(24)10-6-16/h5-12,14,18H,2-4,13,15H2,1H3/t18-/m1/s1
InChIKeyMDNDYTUUSJBBSC-GOSISDBHSA-N
XLogP4.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 99883346
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 124760375
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584
[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121147108
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71787059
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 99876809
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 122268152

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (CID 99979716) is [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is MDNDYTUUSJBBSC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F2N3O/c1-27-22(14-21(26-27)17-7-11-20(25)12-8-17)23(29)28-13-3-2-4-18(15-28)16-5-9-19(24)10-6-16/h5-12,14,18H,2-4,13,15H2,1H3/t18-/m1/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 395.45 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 99979716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).