azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C19H22F3N3O — CID 55604786

IUPACazocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CCCCCCC2)c1C(F)(F)F
InChIInChI=1S/C19H22F3N3O/c1-14-9-5-6-10-16(14)25-17(19(20,21)22)15(13-23-25)18(26)24-11-7-3-2-4-8-12-24/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyCBNOHCAQXDJVCC-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.61
Rot. Bonds2

About azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 55604786) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID55604786
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Nameazocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CCCCCCC2)c1C(F)(F)F
InChIInChI=1S/C19H22F3N3O/c1-14-9-5-6-10-16(14)25-17(19(20,21)22)15(13-23-25)18(26)24-11-7-3-2-4-8-12-24/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyCBNOHCAQXDJVCC-UHFFFAOYSA-N
XLogP4.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119493676
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 51113786
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119596695
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258758
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55608072
(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
CID 112815096
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 36978780

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 55604786) is azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1ccccc1-n1ncc(C(=O)N2CCCCCCC2)c1C(F)(F)F.
What is the InChIKey of azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is CBNOHCAQXDJVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-14-9-5-6-10-16(14)25-17(19(20,21)22)15(13-23-25)18(26)24-11-7-3-2-4-8-12-24/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3.
What are the key properties of azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 365.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 55604786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).