[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

C18H22N4O4 — CID 55503441

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H22N4O4/c1-12(2)20-18(25)21-16(23)13(3)26-17(24)15-7-5-14(6-8-15)11-22-10-4-9-19-22/h4-10,12-13H,11H2,1-3H3,(H2,20,21,23,25)
InChIKeyIBEZWZWTTNMOHW-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.71
Rot. Bonds6

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 55503441) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID55503441
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H22N4O4/c1-12(2)20-18(25)21-16(23)13(3)26-17(24)15-7-5-14(6-8-15)11-22-10-4-9-19-22/h4-10,12-13H,11H2,1-3H3,(H2,20,21,23,25)
InChIKeyIBEZWZWTTNMOHW-UHFFFAOYSA-N
XLogP1.71
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-acetamidobenzoate
CID 46619972
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] furan-3-carboxylate
CID 46649045
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626793
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
CID 46810309
methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 46687652
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658882
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915405
N-(5-methylhexan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46688121

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (CID 55503441) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is IBEZWZWTTNMOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(2)20-18(25)21-16(23)13(3)26-17(24)15-7-5-14(6-8-15)11-22-10-4-9-19-22/h4-10,12-13H,11H2,1-3H3,(H2,20,21,23,25).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 358.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 55503441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).