methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate

C22H22ClF3N4O3 — CID 139633791

IUPACmethyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClF3N4O3/c1-21(29(2)20(32)33-3)13-30(28-19(21)14-4-8-16(23)9-5-14)12-18(31)27-17-10-6-15(7-11-17)22(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,31)
InChIKeySDRVRLNBESHMRU-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.47
Rot. Bonds5

About methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate

methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate (PubChem CID 139633791) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate
PubChem CID139633791
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Namemethyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClF3N4O3/c1-21(29(2)20(32)33-3)13-30(28-19(21)14-4-8-16(23)9-5-14)12-18(31)27-17-10-6-15(7-11-17)22(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,31)
InChIKeySDRVRLNBESHMRU-UHFFFAOYSA-N
XLogP4.47
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate (CID 139633791) is methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate is COC(=O)N(C)C1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate?
The InChIKey is SDRVRLNBESHMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-21(29(2)20(32)33-3)13-30(28-19(21)14-4-8-16(23)9-5-14)12-18(31)27-17-10-6-15(7-11-17)22(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,31).
What are the key properties of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate?
methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate has a molecular weight of 482.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 139633791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).