[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

C25H27F3N4O — CID 55656252

IUPAC[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C25H27F3N4O/c1-18-7-3-4-8-20(18)17-30-11-6-12-31(14-13-30)24(33)23-16-29-32(19(23)2)22-10-5-9-21(15-22)25(26,27)28/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3
InChIKeyNISKLWJLSONNNZ-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.86
Rot. Bonds4

About [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 55656252) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
PubChem CID55656252
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C25H27F3N4O/c1-18-7-3-4-8-20(18)17-30-11-6-12-31(14-13-30)24(33)23-16-29-32(19(23)2)22-10-5-9-21(15-22)25(26,27)28/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3
InChIKeyNISKLWJLSONNNZ-UHFFFAOYSA-N
XLogP4.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(2-hydroxyphenyl)-[4-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55645976
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 47072639
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 43051808
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38169573
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 55604027
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 96528466
(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 78851778
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 55656252) is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is Cc1ccccc1CN1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The InChIKey is NISKLWJLSONNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-18-7-3-4-8-20(18)17-30-11-6-12-31(14-13-30)24(33)23-16-29-32(19(23)2)22-10-5-9-21(15-22)25(26,27)28/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3.
What are the key properties of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 55656252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).