[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate

C23H15ClF10N6O4S — CID 142500920

IUPAC[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
SMILESCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C23H15ClF10N6O4S/c1-38(19(10-35)5-6-19)18(41)13-7-11(3-4-14(13)24)12-8-36-40(9-12)17-15(20(25,26)27)16(37-39(17)2)44-45(42,43)21(28,22(29,30)31)23(32,33)34/h3-4,7-9H,5-6H2,1-2H3
InChIKeyDILLCXPQNSYOKQ-UHFFFAOYSA-N
MW696.91 g/mol
LogP5.57
Rot. Bonds7

About [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate

[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate (PubChem CID 142500920) has the molecular formula C23H15ClF10N6O4S and a molecular weight of 696.91 g/mol. Its IUPAC name is [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate.

Molecular Properties

Compound Name[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
PubChem CID142500920
Molecular FormulaC23H15ClF10N6O4S
Molecular Weight696.91 g/mol
Exact Mass696.04
IUPAC Name[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
SMILESCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C23H15ClF10N6O4S/c1-38(19(10-35)5-6-19)18(41)13-7-11(3-4-14(13)24)12-8-36-40(9-12)17-15(20(25,26)27)16(37-39(17)2)44-45(42,43)21(28,22(29,30)31)23(32,33)34/h3-4,7-9H,5-6H2,1-2H3
InChIKeyDILLCXPQNSYOKQ-UHFFFAOYSA-N
XLogP5.57
TPSA123.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.91
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
The IUPAC name of [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate (CID 142500920) is [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate.
What is the SMILES notation for [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
The canonical SMILES for [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate is CN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1.
What is the InChIKey of [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
The InChIKey is DILLCXPQNSYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF10N6O4S/c1-38(19(10-35)5-6-19)18(41)13-7-11(3-4-14(13)24)12-8-36-40(9-12)17-15(20(25,26)27)16(37-39(17)2)44-45(42,43)21(28,22(29,30)31)23(32,33)34/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate has a molecular weight of 696.91 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate is sourced from PubChem (CID 142500920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).