tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate

C20H23ClF3N3O3 — CID 159157407

IUPACtert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCc1nn(C)c(C(=O)Cc2ccc(Cl)c(CNC(=O)OC(C)(C)C)c2)c1C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O3/c1-11-16(20(22,23)24)17(27(5)26-11)15(28)9-12-6-7-14(21)13(8-12)10-25-18(29)30-19(2,3)4/h6-8H,9-10H2,1-5H3,(H,25,29)
InChIKeyKKBINQNTNVHOFK-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate

tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 159157407) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
PubChem CID159157407
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Nametert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCc1nn(C)c(C(=O)Cc2ccc(Cl)c(CNC(=O)OC(C)(C)C)c2)c1C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O3/c1-11-16(20(22,23)24)17(27(5)26-11)15(28)9-12-6-7-14(21)13(8-12)10-25-18(29)30-19(2,3)4/h6-8H,9-10H2,1-5H3,(H,25,29)
InChIKeyKKBINQNTNVHOFK-UHFFFAOYSA-N
XLogP4.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
CID 160521072
2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
CID 58542557
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
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3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
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tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
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tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate
CID 142330713
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate (CID 159157407) is tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate is Cc1nn(C)c(C(=O)Cc2ccc(Cl)c(CNC(=O)OC(C)(C)C)c2)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate?
The InChIKey is KKBINQNTNVHOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3/c1-11-16(20(22,23)24)17(27(5)26-11)15(28)9-12-6-7-14(21)13(8-12)10-25-18(29)30-19(2,3)4/h6-8H,9-10H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 445.87 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 159157407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).