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

C18H20Cl2N4O4 — CID 2114943

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](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)/t11-/m0/s1
InChIKeyVEYANGCLRUWTEQ-NSHDSACASA-N
MW427.29 g/mol
LogP2.94
Rot. Bonds6

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

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 2114943) has the molecular formula C18H20Cl2N4O4 and a molecular weight of 427.29 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID2114943
Molecular FormulaC18H20Cl2N4O4
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](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)/t11-/m0/s1
InChIKeyVEYANGCLRUWTEQ-NSHDSACASA-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-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
5-chloro-1-[(2-chlorophenyl)methyl]-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777250
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737055
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 16532605
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417733
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4857779
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
5-chloro-1-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-3-methylpyrazole-4-carboxamide
CID 29353447

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 2114943) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is VEYANGCLRUWTEQ-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[(2S)-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 [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2114943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).