tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate

C18H26ClF3N4O3 — CID 110281032

IUPACtert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26ClF3N4O3/c1-11-13(19)14(18(20,21)22)23-26(11)12(2)15(27)24-7-6-8-25(10-9-24)16(28)29-17(3,4)5/h12H,6-10H2,1-5H3
InChIKeyIPBDXWDHGHRVQI-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110281032) has the molecular formula C18H26ClF3N4O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110281032
Molecular FormulaC18H26ClF3N4O3
Molecular Weight438.88 g/mol
Exact Mass438.16
IUPAC Nametert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26ClF3N4O3/c1-11-13(19)14(18(20,21)22)23-26(11)12(2)15(27)24-7-6-8-25(10-9-24)16(28)29-17(3,4)5/h12H,6-10H2,1-5H3
InChIKeyIPBDXWDHGHRVQI-UHFFFAOYSA-N
XLogP3.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 110281475
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956630
tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
CID 110281035
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 19531891
(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 51428154
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524476
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
CID 91957548
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
CID 21071093
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate (CID 110281032) is tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is IPBDXWDHGHRVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF3N4O3/c1-11-13(19)14(18(20,21)22)23-26(11)12(2)15(27)24-7-6-8-25(10-9-24)16(28)29-17(3,4)5/h12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 438.88 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110281032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).