[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite

C22H18ClF8N5O2S — CID 129306002

IUPAC[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite
SMILESCn1nc(OCC(SF)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C22H18ClF8N5O2S/c1-35-20(16(21(25,26)27)19(34-35)38-9-15(39-31)17(24)22(28,29)30)36-8-11(7-32-36)10-2-5-14(23)13(6-10)18(37)33-12-3-4-12/h2,5-8,12,15,17H,3-4,9H2,1H3,(H,33,37)
InChIKeyQKCRIKYWFNWBLU-UHFFFAOYSA-N
MW603.92 g/mol
LogP6.10
Rot. Bonds9

About [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite

[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite (PubChem CID 129306002) has the molecular formula C22H18ClF8N5O2S and a molecular weight of 603.92 g/mol. Its IUPAC name is [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite
PubChem CID129306002
Molecular FormulaC22H18ClF8N5O2S
Molecular Weight603.92 g/mol
Exact Mass603.07
IUPAC Name[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite
SMILESCn1nc(OCC(SF)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C22H18ClF8N5O2S/c1-35-20(16(21(25,26)27)19(34-35)38-9-15(39-31)17(24)22(28,29)30)36-8-11(7-32-36)10-2-5-14(23)13(6-10)18(37)33-12-3-4-12/h2,5-8,12,15,17H,3-4,9H2,1H3,(H,33,37)
InChIKeyQKCRIKYWFNWBLU-UHFFFAOYSA-N
XLogP6.10
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.92
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite?
The IUPAC name of [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite (CID 129306002) is [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite.
What is the SMILES notation for [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite?
The canonical SMILES for [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite is Cn1nc(OCC(SF)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.
What is the InChIKey of [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite?
The InChIKey is QKCRIKYWFNWBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF8N5O2S/c1-35-20(16(21(25,26)27)19(34-35)38-9-15(39-31)17(24)22(28,29)30)36-8-11(7-32-36)10-2-5-14(23)13(6-10)18(37)33-12-3-4-12/h2,5-8,12,15,17H,3-4,9H2,1H3,(H,33,37).
What are the key properties of [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite?
[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite has a molecular weight of 603.92 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite is sourced from PubChem (CID 129306002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).