[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C27H30ClN3O2 — CID 3907995

IUPAC[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C27H30ClN3O2/c1-26(2)14-19-15-27(3,16-26)17-30(19)25(32)24-13-22(18-9-11-20(33-4)12-10-18)29-31(24)23-8-6-5-7-21(23)28/h5-13,19H,14-17H2,1-4H3
InChIKeyORVSZPSDIWMOOT-UHFFFAOYSA-N
MW464.01 g/mol
LogP6.24
Rot. Bonds4

About [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3907995) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3907995
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C27H30ClN3O2/c1-26(2)14-19-15-27(3,16-26)17-30(19)25(32)24-13-22(18-9-11-20(33-4)12-10-18)29-31(24)23-8-6-5-7-21(23)28/h5-13,19H,14-17H2,1-4H3
InChIKeyORVSZPSDIWMOOT-UHFFFAOYSA-N
XLogP6.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3919713
[3-(furan-2-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1053483
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 11903407
[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3948217
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42758626
1-(2-chlorophenyl)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758609
(2-amino-4-methoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110451511
[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665834
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7653209

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3907995) is [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is ORVSZPSDIWMOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-26(2)14-19-15-27(3,16-26)17-30(19)25(32)24-13-22(18-9-11-20(33-4)12-10-18)29-31(24)23-8-6-5-7-21(23)28/h5-13,19H,14-17H2,1-4H3.
What are the key properties of [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 464.01 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3907995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).