(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone

C23H25N3O — CID 99979577

IUPAC(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H25N3O/c1-25-22(16-21(24-25)19-12-6-3-7-13-19)23(27)26-15-9-8-14-20(17-26)18-10-4-2-5-11-18/h2-7,10-13,16,20H,8-9,14-15,17H2,1H3/t20-/m1/s1
InChIKeyWOJKWXKFIZZFSJ-HXUWFJFHSA-N
MW359.47 g/mol
LogP4.50
Rot. Bonds3

About (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone

(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone (PubChem CID 99979577) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
PubChem CID99979577
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H25N3O/c1-25-22(16-21(24-25)19-12-6-3-7-13-19)23(27)26-15-9-8-14-20(17-26)18-10-4-2-5-11-18/h2-7,10-13,16,20H,8-9,14-15,17H2,1H3/t20-/m1/s1
InChIKeyWOJKWXKFIZZFSJ-HXUWFJFHSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.50
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
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 99883346
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121147108
(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 99876809
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 166616660
(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608567
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 122261217
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone?
The IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone (CID 99979577) is (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone.
What is the SMILES notation for (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone?
The canonical SMILES for (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC[C@@H](c2ccccc2)C1.
What is the InChIKey of (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone?
The InChIKey is WOJKWXKFIZZFSJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O/c1-25-22(16-21(24-25)19-12-6-3-7-13-19)23(27)26-15-9-8-14-20(17-26)18-10-4-2-5-11-18/h2-7,10-13,16,20H,8-9,14-15,17H2,1H3/t20-/m1/s1.
What are the key properties of (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone?
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone is sourced from PubChem (CID 99979577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).