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

C21H18F3N5O4 — CID 55511344

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H18F3N5O4/c1-11-16(10-27-29(11)17-8-5-14(9-26-17)21(22,23)24)20(32)33-12(2)19(31)28-15-6-3-13(4-7-15)18(25)30/h3-10,12H,1-2H3,(H2,25,30)(H,28,31)
InChIKeyXFXMFAFBWQVNQM-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.88
Rot. Bonds6

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

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 55511344) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID55511344
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H18F3N5O4/c1-11-16(10-27-29(11)17-8-5-14(9-26-17)21(22,23)24)20(32)33-12(2)19(31)28-15-6-3-13(4-7-15)18(25)30/h3-10,12H,1-2H3,(H2,25,30)(H,28,31)
InChIKeyXFXMFAFBWQVNQM-UHFFFAOYSA-N
XLogP2.88
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512074
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512209
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512211
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545407
[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31211449
N-(4-methylphenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430085
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 95323379
[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425878
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46581688
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661785
N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55510180

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 55511344) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is XFXMFAFBWQVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-11-16(10-27-29(11)17-8-5-14(9-26-17)21(22,23)24)20(32)33-12(2)19(31)28-15-6-3-13(4-7-15)18(25)30/h3-10,12H,1-2H3,(H2,25,30)(H,28,31).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 461.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55511344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).