[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C17H20F3N5O — CID 71855110

IUPAC[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCn1ncc(CN2CCCN(C(=O)c3ccncc3)CC2)c1C(F)(F)F
InChIInChI=1S/C17H20F3N5O/c1-23-15(17(18,19)20)14(11-22-23)12-24-7-2-8-25(10-9-24)16(26)13-3-5-21-6-4-13/h3-6,11H,2,7-10,12H2,1H3
InChIKeyIHCSCACHDSJUIU-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.18
Rot. Bonds3

About [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 71855110) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID71855110
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCn1ncc(CN2CCCN(C(=O)c3ccncc3)CC2)c1C(F)(F)F
InChIInChI=1S/C17H20F3N5O/c1-23-15(17(18,19)20)14(11-22-23)12-24-7-2-8-25(10-9-24)16(26)13-3-5-21-6-4-13/h3-6,11H,2,7-10,12H2,1H3
InChIKeyIHCSCACHDSJUIU-UHFFFAOYSA-N
XLogP2.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110646494
pyridin-4-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072126
4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133303451
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 56812940
[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 4776530
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908943

Frequently Asked Questions

What is the IUPAC name of [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 71855110) is [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cn1ncc(CN2CCCN(C(=O)c3ccncc3)CC2)c1C(F)(F)F.
What is the InChIKey of [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is IHCSCACHDSJUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-23-15(17(18,19)20)14(11-22-23)12-24-7-2-8-25(10-9-24)16(26)13-3-5-21-6-4-13/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 367.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 71855110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).