chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane

C18H14ClF4N3O2S — CID 89290219

IUPACchloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=NCl)cc2)cc1F
InChIInChI=1S/C18H14ClF4N3O2S/c1-28-16-8-3-11(9-14(16)20)15-10-17(18(21,22)23)24-26(15)12-4-6-13(7-5-12)29(2,27)25-19/h3-10H,1-2H3
InChIKeyPRTXZDNUOWKMMU-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.32
Rot. Bonds4

About chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane

chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane (PubChem CID 89290219) has the molecular formula C18H14ClF4N3O2S and a molecular weight of 447.84 g/mol. Its IUPAC name is chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Namechloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
PubChem CID89290219
Molecular FormulaC18H14ClF4N3O2S
Molecular Weight447.84 g/mol
Exact Mass447.04
IUPAC Namechloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=NCl)cc2)cc1F
InChIInChI=1S/C18H14ClF4N3O2S/c1-28-16-8-3-11(9-14(16)20)15-10-17(18(21,22)23)24-26(15)12-4-6-13(7-5-12)29(2,27)25-19/h3-10H,1-2H3
InChIKeyPRTXZDNUOWKMMU-UHFFFAOYSA-N
XLogP5.32
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane (CID 89290219) is chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=NCl)cc2)cc1F.
What is the InChIKey of chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane?
The InChIKey is PRTXZDNUOWKMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O2S/c1-28-16-8-3-11(9-14(16)20)15-10-17(18(21,22)23)24-26(15)12-4-6-13(7-5-12)29(2,27)25-19/h3-10H,1-2H3.
What are the key properties of chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane?
chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane has a molecular weight of 447.84 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 89290219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).