1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H15ClF3N5O2S — CID 59141896

IUPAC1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)c1nsc2cccc(OC)c12
InChIInChI=1S/C20H15ClF3N5O2S/c1-3-28(18-16-13(31-2)7-4-8-14(16)32-27-18)19(30)12-10-15(20(22,23)24)26-29(12)17-11(21)6-5-9-25-17/h4-10H,3H2,1-2H3
InChIKeyMEFMPEORRFCHCT-UHFFFAOYSA-N
MW481.89 g/mol
LogP5.22
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59141896) has the molecular formula C20H15ClF3N5O2S and a molecular weight of 481.89 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59141896
Molecular FormulaC20H15ClF3N5O2S
Molecular Weight481.89 g/mol
Exact Mass481.06
IUPAC Name1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)c1nsc2cccc(OC)c12
InChIInChI=1S/C20H15ClF3N5O2S/c1-3-28(18-16-13(31-2)7-4-8-14(16)32-27-18)19(30)12-10-15(20(22,23)24)26-29(12)17-11(21)6-5-9-25-17/h4-10H,3H2,1-2H3
InChIKeyMEFMPEORRFCHCT-UHFFFAOYSA-N
XLogP5.22
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.89
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
N-(4-chloro-1,2-benzothiazol-3-yl)-N-ethylbenzamide
CID 59141837
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 86638528
1-(3-chloro-2-pyridinyl)-N-(2,4-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 87459787
N-(6-chloro-4-methyl-3-pyridinyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 152573475
methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670332
N-(4-methoxy-1,2-benzothiazol-3-yl)-N-methylbenzamide
CID 59141849
N-[2-[amino(formyl)amino]-6-chlorophenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175374719
1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 73226924
ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate
CID 71198778
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59141896) is 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCN(C(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)c1nsc2cccc(OC)c12.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MEFMPEORRFCHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2S/c1-3-28(18-16-13(31-2)7-4-8-14(16)32-27-18)19(30)12-10-15(20(22,23)24)26-29(12)17-11(21)6-5-9-25-17/h4-10H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 481.89 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-ethyl-N-(4-methoxy-1,2-benzothiazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59141896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).