1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide

C18H16F3N3O4S — CID 155949482

IUPAC1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1S(C)(=O)=O
InChIInChI=1S/C18H16F3N3O4S/c1-24-17(29(2,26)27)14(10-23-24)16(25)22-9-13-6-7-15(28-13)11-4-3-5-12(8-11)18(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,25)
InChIKeyYHTRBBWZQPQGGU-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.03
Rot. Bonds5

About 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide

1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 155949482) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID155949482
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1S(C)(=O)=O
InChIInChI=1S/C18H16F3N3O4S/c1-24-17(29(2,26)27)14(10-23-24)16(25)22-9-13-6-7-15(28-13)11-4-3-5-12(8-11)18(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,25)
InChIKeyYHTRBBWZQPQGGU-UHFFFAOYSA-N
XLogP3.03
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-3-sulfonamide
CID 155948671
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 48731441
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
3-(4-chlorophenyl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzimidazole-5-carboxamide
CID 166379734
N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 24560469
N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 44603252
N-[(1-methylimidazol-2-yl)methyl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanamine
CID 75519213
2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 166357013
5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 75731913

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide (CID 155949482) is 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is YHTRBBWZQPQGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-24-17(29(2,26)27)14(10-23-24)16(25)22-9-13-6-7-15(28-13)11-4-3-5-12(8-11)18(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,25).
What are the key properties of 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide?
1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155949482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).