N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide

C17H12Cl2F6N4O2S — CID 87481092

IUPACN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC1(C(F)(F)F)CC1)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C17H12Cl2F6N4O2S/c1-32(30,31)29(8-15(2-3-15)17(23,24)25)13-7-28(27-12(13)6-26)14-10(18)4-9(5-11(14)19)16(20,21)22/h4-5,7H,2-3,8H2,1H3
InChIKeyGJFJFPPTGYHHQS-UHFFFAOYSA-N
MW521.27 g/mol
LogP5.18
Rot. Bonds5

About N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide (PubChem CID 87481092) has the molecular formula C17H12Cl2F6N4O2S and a molecular weight of 521.27 g/mol. Its IUPAC name is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide
PubChem CID87481092
Molecular FormulaC17H12Cl2F6N4O2S
Molecular Weight521.27 g/mol
Exact Mass520.00
IUPAC NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC1(C(F)(F)F)CC1)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C17H12Cl2F6N4O2S/c1-32(30,31)29(8-15(2-3-15)17(23,24)25)13-7-28(27-12(13)6-26)14-10(18)4-9(5-11(14)19)16(20,21)22/h4-5,7H,2-3,8H2,1H3
InChIKeyGJFJFPPTGYHHQS-UHFFFAOYSA-N
XLogP5.18
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 11655952
4-[5-[chloro(difluoro)methyl]-3,4-dihydropyrazol-5-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699449
4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178
4-(6-bicyclo[3.1.0]hexanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18780726
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54140540
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide?
The IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide (CID 87481092) is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide?
The canonical SMILES for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide is CS(=O)(=O)N(CC1(C(F)(F)F)CC1)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N.
What is the InChIKey of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide?
The InChIKey is GJFJFPPTGYHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F6N4O2S/c1-32(30,31)29(8-15(2-3-15)17(23,24)25)13-7-28(27-12(13)6-26)14-10(18)4-9(5-11(14)19)16(20,21)22/h4-5,7H,2-3,8H2,1H3.
What are the key properties of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide?
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide has a molecular weight of 521.27 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide is sourced from PubChem (CID 87481092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).