2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C21H15ClF9N5O2 — CID 129283611

IUPAC2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C21H15ClF9N5O2/c1-35-17(14(19(24,25)26)16(34-35)38-21(30,31)18(23)20(27,28)29)36-8-10(7-32-36)9-2-5-13(22)12(6-9)15(37)33-11-3-4-11/h2,5-8,11,18H,3-4H2,1H3,(H,33,37)
InChIKeyFRMUEPHYQCDTFS-UHFFFAOYSA-N
MW575.82 g/mol
LogP5.71
Rot. Bonds7

About 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 129283611) has the molecular formula C21H15ClF9N5O2 and a molecular weight of 575.82 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
PubChem CID129283611
Molecular FormulaC21H15ClF9N5O2
Molecular Weight575.82 g/mol
Exact Mass575.08
IUPAC Name2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C21H15ClF9N5O2/c1-35-17(14(19(24,25)26)16(34-35)38-21(30,31)18(23)20(27,28)29)36-8-10(7-32-36)9-2-5-13(22)12(6-9)15(37)33-11-3-4-11/h2,5-8,11,18H,3-4H2,1H3,(H,33,37)
InChIKeyFRMUEPHYQCDTFS-UHFFFAOYSA-N
XLogP5.71
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 129283611) is 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OC(F)(F)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 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The InChIKey is FRMUEPHYQCDTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF9N5O2/c1-35-17(14(19(24,25)26)16(34-35)38-21(30,31)18(23)20(27,28)29)36-8-10(7-32-36)9-2-5-13(22)12(6-9)15(37)33-11-3-4-11/h2,5-8,11,18H,3-4H2,1H3,(H,33,37).
What are the key properties of 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 575.82 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129283611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).