[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C22H20ClF3N4O4 — CID 46512211

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C22H20ClF3N4O4/c1-11-7-17(18(33-4)8-16(11)23)29-20(31)13(3)34-21(32)15-10-28-30(12(15)2)19-6-5-14(9-27-19)22(24,25)26/h5-10,13H,1-4H3,(H,29,31)
InChIKeyLXGKDMBNUWUELO-UHFFFAOYSA-N
MW496.87 g/mol
LogP4.75
Rot. Bonds6

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 46512211) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID46512211
Molecular FormulaC22H20ClF3N4O4
Molecular Weight496.87 g/mol
Exact Mass496.11
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C22H20ClF3N4O4/c1-11-7-17(18(33-4)8-16(11)23)29-20(31)13(3)34-21(32)15-10-28-30(12(15)2)19-6-5-14(9-27-19)22(24,25)26/h5-10,13H,1-4H3,(H,29,31)
InChIKeyLXGKDMBNUWUELO-UHFFFAOYSA-N
XLogP4.75
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512209
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43018016
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512074
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55511344
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46618131
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545407
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46675988
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 46649016
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 46512211) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is LXGKDMBNUWUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-11-7-17(18(33-4)8-16(11)23)29-20(31)13(3)34-21(32)15-10-28-30(12(15)2)19-6-5-14(9-27-19)22(24,25)26/h5-10,13H,1-4H3,(H,29,31).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 496.87 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46512211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).