4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C19H18F3N3O2S — CID 68723068

IUPAC4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-2-28(26,27)17-9-7-16(8-10-17)23-11-14-12-24-25-18(14)13-3-5-15(6-4-13)19(20,21)22/h3-10,12,23H,2,11H2,1H3,(H,24,25)
InChIKeyBSMDDLSGCOQURO-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.50
Rot. Bonds6

About 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68723068) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68723068
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-2-28(26,27)17-9-7-16(8-10-17)23-11-14-12-24-25-18(14)13-3-5-15(6-4-13)19(20,21)22/h3-10,12,23H,2,11H2,1H3,(H,24,25)
InChIKeyBSMDDLSGCOQURO-UHFFFAOYSA-N
XLogP4.50
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721703
4,6-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-2-amine
CID 68723469
4-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]aniline
CID 112839432
3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 87550289
2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
CID 150644469
2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal
CID 174592126
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-(trifluoromethyl)aniline
CID 62648618
5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 2781846
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]benzamide
CID 174740416
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484566

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68723068) is 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is CCS(=O)(=O)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is BSMDDLSGCOQURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-2-28(26,27)17-9-7-16(8-10-17)23-11-14-12-24-25-18(14)13-3-5-15(6-4-13)19(20,21)22/h3-10,12,23H,2,11H2,1H3,(H,24,25).
What are the key properties of 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 409.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68723068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).