[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C17H18ClF3N4O — CID 78828140

IUPAC[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-23-6-3-7-24(9-8-23)16(26)14-11-22-25(15(14)17(19,20)21)13-5-2-4-12(18)10-13/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyHJHPNRZFAFJBRZ-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.32
Rot. Bonds2

About [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78828140) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78828140
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-23-6-3-7-24(9-8-23)16(26)14-11-22-25(15(14)17(19,20)21)13-5-2-4-12(18)10-13/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyHJHPNRZFAFJBRZ-UHFFFAOYSA-N
XLogP3.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46410197
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24663755
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55464918
(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 78851778
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 90350252
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 52654373
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533804
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78828140) is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HJHPNRZFAFJBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-23-6-3-7-24(9-8-23)16(26)14-11-22-25(15(14)17(19,20)21)13-5-2-4-12(18)10-13/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 386.81 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78828140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).