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

C24H25F3N4O — CID 30767567

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O/c1-18-22(16-28-31(18)21-10-5-9-20(15-21)24(25,26)27)23(32)30-12-6-11-29(13-14-30)17-19-7-3-2-4-8-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3
InChIKeyRKHIYUXJSJKCGF-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.55
Rot. Bonds4

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

(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 30767567) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
PubChem CID30767567
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O/c1-18-22(16-28-31(18)21-10-5-9-20(15-21)24(25,26)27)23(32)30-12-6-11-29(13-14-30)17-19-7-3-2-4-8-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3
InChIKeyRKHIYUXJSJKCGF-UHFFFAOYSA-N
XLogP4.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
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-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38169573
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46410197
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
N-ethyl-5-methyl-N-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55513631

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 30767567) is (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is Cc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The InChIKey is RKHIYUXJSJKCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-18-22(16-28-31(18)21-10-5-9-20(15-21)24(25,26)27)23(32)30-12-6-11-29(13-14-30)17-19-7-3-2-4-8-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 442.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 30767567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).