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

C18H21ClN4O4 — CID 4300117

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C18H21ClN4O4/c1-4-20-18(26)21-16(24)12(3)27-17(25)14-11(2)22-23(15(14)19)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,20,21,24,26)
InChIKeyXWBKOBNEHKLKLP-UHFFFAOYSA-N
MW392.84 g/mol
LogP2.28
Rot. Bonds6

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 4300117) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID4300117
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C18H21ClN4O4/c1-4-20-18(26)21-16(24)12(3)27-17(25)14-11(2)22-23(15(14)19)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,20,21,24,26)
InChIKeyXWBKOBNEHKLKLP-UHFFFAOYSA-N
XLogP2.28
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.28
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-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2112466
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2535618
[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
[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-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 5851070
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25163689
(2-Oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2107871
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 5137790

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 4300117) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is XWBKOBNEHKLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-4-20-18(26)21-16(24)12(3)27-17(25)14-11(2)22-23(15(14)19)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,20,21,24,26).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 2.28, 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] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 4300117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).