1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone

C22H16ClF9N4O2 — CID 158228777

IUPAC1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone
SMILESCn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)CC3CC3)c2)cn1
InChIInChI=1S/C22H16ClF9N4O2/c1-35-18(16(20(25,26)27)17(34-35)38-22(31,32)19(24)21(28,29)30)36-9-12(8-33-36)11-4-5-14(23)13(7-11)15(37)6-10-2-3-10/h4-5,7-10,19H,2-3,6H2,1H3
InChIKeyGECWWULIIBGEHL-UHFFFAOYSA-N
MW574.83 g/mol
LogP6.80
Rot. Bonds8

About 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone

1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone (PubChem CID 158228777) has the molecular formula C22H16ClF9N4O2 and a molecular weight of 574.83 g/mol. Its IUPAC name is 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone
PubChem CID158228777
Molecular FormulaC22H16ClF9N4O2
Molecular Weight574.83 g/mol
Exact Mass574.08
IUPAC Name1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone
SMILESCn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)CC3CC3)c2)cn1
InChIInChI=1S/C22H16ClF9N4O2/c1-35-18(16(20(25,26)27)17(34-35)38-22(31,32)19(24)21(28,29)30)36-9-12(8-33-36)11-4-5-14(23)13(7-11)15(37)6-10-2-3-10/h4-5,7-10,19H,2-3,6H2,1H3
InChIKeyGECWWULIIBGEHL-UHFFFAOYSA-N
XLogP6.80
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone?
The IUPAC name of 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone (CID 158228777) is 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone?
The canonical SMILES for 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone is Cn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)CC3CC3)c2)cn1.
What is the InChIKey of 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone?
The InChIKey is GECWWULIIBGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF9N4O2/c1-35-18(16(20(25,26)27)17(34-35)38-22(31,32)19(24)21(28,29)30)36-9-12(8-33-36)11-4-5-14(23)13(7-11)15(37)6-10-2-3-10/h4-5,7-10,19H,2-3,6H2,1H3.
What are the key properties of 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone?
1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone has a molecular weight of 574.83 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone is sourced from PubChem (CID 158228777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).