N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C20H19F2N5O3S — CID 122243960

IUPACN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCN1c2ccc(F)cc2N(CCNC(=O)c2cc(-c3ccc(F)cc3)nn2C)S1(=O)=O
InChIInChI=1S/C20H19F2N5O3S/c1-25-19(12-16(24-25)13-3-5-14(21)6-4-13)20(28)23-9-10-27-18-11-15(22)7-8-17(18)26(2)31(27,29)30/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)
InChIKeyTWEUHNJKKSKQJN-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.30
Rot. Bonds5

About N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 122243960) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID122243960
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCN1c2ccc(F)cc2N(CCNC(=O)c2cc(-c3ccc(F)cc3)nn2C)S1(=O)=O
InChIInChI=1S/C20H19F2N5O3S/c1-25-19(12-16(24-25)13-3-5-14(21)6-4-13)20(28)23-9-10-27-18-11-15(22)7-8-17(18)26(2)31(27,29)30/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)
InChIKeyTWEUHNJKKSKQJN-UHFFFAOYSA-N
XLogP2.30
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121018520
3-(4-fluorophenyl)-1-methyl-N-[2-(2-oxopyrimidin-1-yl)ethyl]pyrazole-5-carboxamide
CID 131703935
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
CID 134085993
3-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758604
3-(4-fluorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]-1-methylpyrazole-5-carboxamide
CID 71804442
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
N-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 86266307
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122324623
3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide
CID 122289126
N-(2-ethoxypyrimidin-5-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 122243960) is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is CN1c2ccc(F)cc2N(CCNC(=O)c2cc(-c3ccc(F)cc3)nn2C)S1(=O)=O.
What is the InChIKey of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is TWEUHNJKKSKQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-25-19(12-16(24-25)13-3-5-14(21)6-4-13)20(28)23-9-10-27-18-11-15(22)7-8-17(18)26(2)31(27,29)30/h3-8,11-12H,9-10H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122243960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).