[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate

C17H21N3O3 — CID 46658882

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
SMILESCC(C)NC(=O)C(C)OC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H21N3O3/c1-12(2)19-16(21)13(3)23-17(22)15-9-18-20(11-15)10-14-7-5-4-6-8-14/h4-9,11-13H,10H2,1-3H3,(H,19,21)
InChIKeyBNBWBEKNBIKFDZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.00
Rot. Bonds6

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate (PubChem CID 46658882) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
PubChem CID46658882
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
SMILESCC(C)NC(=O)C(C)OC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H21N3O3/c1-12(2)19-16(21)13(3)23-17(22)15-9-18-20(11-15)10-14-7-5-4-6-8-14/h4-9,11-13H,10H2,1-3H3,(H,19,21)
InChIKeyBNBWBEKNBIKFDZ-UHFFFAOYSA-N
XLogP2.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658986
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
CID 97338785
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
1-benzylpyrazole-4-carbohydrazide
CID 83386286
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 55503441
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 1-benzylpyrazole-4-carboxylate
CID 16619911

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate (CID 46658882) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate is CC(C)NC(=O)C(C)OC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate?
The InChIKey is BNBWBEKNBIKFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(2)19-16(21)13(3)23-17(22)15-9-18-20(11-15)10-14-7-5-4-6-8-14/h4-9,11-13H,10H2,1-3H3,(H,19,21).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 46658882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).