(4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C14H21F3N4O — CID 118526910

IUPAC(4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCC(C)(C)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H21F3N4O/c1-13(2,3)20-6-4-5-19(7-8-20)12(22)21-10-11(9-18-21)14(15,16)17/h9-10H,4-8H2,1-3H3
InChIKeyRRADPTQHWQJMFX-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.68
Rot. Bonds

About (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

(4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 118526910) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID118526910
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name(4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCC(C)(C)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H21F3N4O/c1-13(2,3)20-6-4-5-19(7-8-20)12(22)21-10-11(9-18-21)14(15,16)17/h9-10H,4-8H2,1-3H3
InChIKeyRRADPTQHWQJMFX-UHFFFAOYSA-N
XLogP2.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Shi-16
CID 118526607
Piperazin-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526410
1,4-Diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526518
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]piperazin-1-yl]ethanone
CID 118526571
N-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526617
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
CID 118526630
(4-Methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526635
(4-Methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526639
Pyrrolidin-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526681
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526683
N-[2-[acetyl(methyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526777
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 118526837

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 118526910) is (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is CC(C)(C)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is RRADPTQHWQJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-13(2,3)20-6-4-5-19(7-8-20)12(22)21-10-11(9-18-21)14(15,16)17/h9-10H,4-8H2,1-3H3.
What are the key properties of (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
(4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 318.34 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 118526910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).