N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C19H15Cl2F3N4O3S — CID 139400973

IUPACN-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(S(C)=O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C19H15Cl2F3N4O3S/c1-10-6-11(20)7-14(32(2)30)16(10)26-18(29)13-8-15(31-9-19(22,23)24)27-28(13)17-12(21)4-3-5-25-17/h3-8H,9H2,1-2H3,(H,26,29)
InChIKeyUDPHIAUUDCIOLP-UHFFFAOYSA-N
MW507.32 g/mol
LogP4.81
Rot. Bonds6

About N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 139400973) has the molecular formula C19H15Cl2F3N4O3S and a molecular weight of 507.32 g/mol. Its IUPAC name is N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID139400973
Molecular FormulaC19H15Cl2F3N4O3S
Molecular Weight507.32 g/mol
Exact Mass506.02
IUPAC NameN-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(S(C)=O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C19H15Cl2F3N4O3S/c1-10-6-11(20)7-14(32(2)30)16(10)26-18(29)13-8-15(31-9-19(22,23)24)27-28(13)17-12(21)4-3-5-25-17/h3-8H,9H2,1-2H3,(H,26,29)
InChIKeyUDPHIAUUDCIOLP-UHFFFAOYSA-N
XLogP4.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 139400973) is N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is Cc1cc(Cl)cc(S(C)=O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is UDPHIAUUDCIOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O3S/c1-10-6-11(20)7-14(32(2)30)16(10)26-18(29)13-8-15(31-9-19(22,23)24)27-28(13)17-12(21)4-3-5-25-17/h3-8H,9H2,1-2H3,(H,26,29).
What are the key properties of N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 507.32 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 139400973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).