[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C18H20Cl2N4O4 — CID 3536865

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O4/c1-4-21-18(27)22-16(25)11(3)28-17(26)14-10(2)23-24(15(14)20)9-12-7-5-6-8-13(12)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22,25,27)
InChIKeyVEYANGCLRUWTEQ-UHFFFAOYSA-N
MW427.29 g/mol
LogP2.94
Rot. Bonds6

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 3536865) has the molecular formula C18H20Cl2N4O4 and a molecular weight of 427.29 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID3536865
Molecular FormulaC18H20Cl2N4O4
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O4/c1-4-21-18(27)22-16(25)11(3)28-17(26)14-10(2)23-24(15(14)20)9-12-7-5-6-8-13(12)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22,25,27)
InChIKeyVEYANGCLRUWTEQ-UHFFFAOYSA-N
XLogP2.94
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2116369
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2535618
(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2568839
5-Chloro-1-[(2-chlorophenyl)methyl]-3-methyl-4-pyrazolecarboxylic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester
CID 2571615
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2572841
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 3310419
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4300117
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 4538195
[1-(Carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4780012
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
(2-Oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2107871
2-((1,1-Dioxidotetrahydrothiophen-3-yl)amino)-2-oxoethyl 1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 3963201

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 3536865) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is VEYANGCLRUWTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4/c1-4-21-18(27)22-16(25)11(3)28-17(26)14-10(2)23-24(15(14)20)9-12-7-5-6-8-13(12)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22,25,27).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 427.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).