[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate

C19H16F3N3O4S — CID 69196450

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate
SMILESCn1cc(OC(=O)Nc2ccccc2-c2ccc(S(C)(=O)=O)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3O4S/c1-25-11-16(17(24-25)19(20,21)22)29-18(26)23-15-6-4-3-5-14(15)12-7-9-13(10-8-12)30(2,27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyAHKGTZMTQMVYMC-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.12
Rot. Bonds4

About [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate (PubChem CID 69196450) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate
PubChem CID69196450
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate
SMILESCn1cc(OC(=O)Nc2ccccc2-c2ccc(S(C)(=O)=O)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3O4S/c1-25-11-16(17(24-25)19(20,21)22)29-18(26)23-15-6-4-3-5-14(15)12-7-9-13(10-8-12)30(2,27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyAHKGTZMTQMVYMC-UHFFFAOYSA-N
XLogP4.12
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[3-(4-methylphenyl)thiophen-2-yl]carbamate
CID 66700161
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
CID 67020523
3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 67374092
[4-(fluoromethyl)-1-methylpyrrol-3-yl] N-[2-(4-chlorophenyl)phenyl]carbamate
CID 68882502
N-methyl-3-(4-methylsulfonylphenyl)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
CID 138715156
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443
1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
CID 19355257
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate (CID 69196450) is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate is Cn1cc(OC(=O)Nc2ccccc2-c2ccc(S(C)(=O)=O)cc2)c(C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate?
The InChIKey is AHKGTZMTQMVYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-25-11-16(17(24-25)19(20,21)22)29-18(26)23-15-6-4-3-5-14(15)12-7-9-13(10-8-12)30(2,27)28/h3-11H,1-2H3,(H,23,26).
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate?
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate has a molecular weight of 439.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate is sourced from PubChem (CID 69196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).