[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C25H27ClN4O4 — CID 55398511

IUPAC[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1
InChIInChI=1S/C25H27ClN4O4/c1-5-29(6-2)24(32)19-8-7-9-20(14-19)27-22(31)15-34-25(33)18-10-12-21(13-11-18)30-17(4)23(26)16(3)28-30/h7-14H,5-6,15H2,1-4H3,(H,27,31)
InChIKeyAVVULCGAHMUTPE-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.42
Rot. Bonds8

About [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 55398511) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID55398511
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1
InChIInChI=1S/C25H27ClN4O4/c1-5-29(6-2)24(32)19-8-7-9-20(14-19)27-22(31)15-34-25(33)18-10-12-21(13-11-18)30-17(4)23(26)16(3)28-30/h7-14H,5-6,15H2,1-4H3,(H,27,31)
InChIKeyAVVULCGAHMUTPE-UHFFFAOYSA-N
XLogP4.42
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289521
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009066
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502091
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8820955
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 46822230
4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015295
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 9230199
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 7797485
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125
[2-(3-fluoroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556993

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 55398511) is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is CCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c1.
What is the InChIKey of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is AVVULCGAHMUTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-5-29(6-2)24(32)19-8-7-9-20(14-19)27-22(31)15-34-25(33)18-10-12-21(13-11-18)30-17(4)23(26)16(3)28-30/h7-14H,5-6,15H2,1-4H3,(H,27,31).
What are the key properties of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 482.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 55398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).