[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C20H17Cl3N4O3 — CID 16502093

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)cc2)c(C)c1Cl
InChIInChI=1S/C20H17Cl3N4O3/c1-10-17(23)11(2)27(26-10)15-6-4-13(5-7-15)20(29)30-12(3)19(28)25-18-16(22)8-14(21)9-24-18/h4-9,12H,1-3H3,(H,24,25,28)
InChIKeyHDDBHDZPEIMMJH-UHFFFAOYSA-N
MW467.74 g/mol
LogP5.03
Rot. Bonds5

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 16502093) has the molecular formula C20H17Cl3N4O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID16502093
Molecular FormulaC20H17Cl3N4O3
Molecular Weight467.74 g/mol
Exact Mass466.04
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)cc2)c(C)c1Cl
InChIInChI=1S/C20H17Cl3N4O3/c1-10-17(23)11(2)27(26-10)15-6-4-13(5-7-15)20(29)30-12(3)19(28)25-18-16(22)8-14(21)9-24-18/h4-9,12H,1-3H3,(H,24,25,28)
InChIKeyHDDBHDZPEIMMJH-UHFFFAOYSA-N
XLogP5.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500610
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 40985878
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 4540567
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603482
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4026490
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 40984784
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912224

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 16502093) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)cc2)c(C)c1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is HDDBHDZPEIMMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O3/c1-10-17(23)11(2)27(26-10)15-6-4-13(5-7-15)20(29)30-12(3)19(28)25-18-16(22)8-14(21)9-24-18/h4-9,12H,1-3H3,(H,24,25,28).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 467.74 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 16502093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).