5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide

C18H14BrClF3N5OS — CID 129283651

IUPAC5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
SMILESCn1nc(SC(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C18H14BrClF3N5OS/c1-27-17(14(19)16(26-27)30-18(21,22)23)28-8-10(7-24-28)9-2-5-13(20)12(6-9)15(29)25-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,25,29)
InChIKeySTUPUNZMNBCDKQ-UHFFFAOYSA-N
MW520.76 g/mol
LogP5.19
Rot. Bonds5

About 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide

5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide (PubChem CID 129283651) has the molecular formula C18H14BrClF3N5OS and a molecular weight of 520.76 g/mol. Its IUPAC name is 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide.

Molecular Properties

Compound Name5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
PubChem CID129283651
Molecular FormulaC18H14BrClF3N5OS
Molecular Weight520.76 g/mol
Exact Mass518.97
IUPAC Name5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
SMILESCn1nc(SC(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C18H14BrClF3N5OS/c1-27-17(14(19)16(26-27)30-18(21,22)23)28-8-10(7-24-28)9-2-5-13(20)12(6-9)15(29)25-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,25,29)
InChIKeySTUPUNZMNBCDKQ-UHFFFAOYSA-N
XLogP5.19
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283673
5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283668
2-chloro-N-cyclopropyl-5-[1-[4-ethenyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130356967
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
2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130356970
[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
2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130357088
2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129305995
2-chloro-N-cyclopropyl-5-[1-[3-[1,1,2,3,3,3-hexafluoro-2-(fluoromethyl)propoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 137419523
N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-2-methylbenzamide
CID 129306071
2-chloro-N-cyclopropyl-5-[1-[2-methyl-4-(1,2,2,2-tetrafluoroethyl)-6-(trifluoromethyl)phenyl]pyrazol-4-yl]benzamide
CID 123354037
2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide
CID 155305874

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?
The IUPAC name of 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide (CID 129283651) is 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide.
What is the SMILES notation for 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?
The canonical SMILES for 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide is Cn1nc(SC(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.
What is the InChIKey of 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?
The InChIKey is STUPUNZMNBCDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3N5OS/c1-27-17(14(19)16(26-27)30-18(21,22)23)28-8-10(7-24-28)9-2-5-13(20)12(6-9)15(29)25-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,25,29).
What are the key properties of 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?
5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide has a molecular weight of 520.76 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 129283651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).