[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

C17H20ClN3O3 — CID 55546952

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H20ClN3O3/c1-3-4-14-9-15(21-20-14)17(23)24-10-16(22)19-11(2)12-5-7-13(18)8-6-12/h5-9,11H,3-4,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVUDIIWFPCXHFLI-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.05
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55546952) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55546952
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H20ClN3O3/c1-3-4-14-9-15(21-20-14)17(23)24-10-16(22)19-11(2)12-5-7-13(18)8-6-12/h5-9,11H,3-4,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVUDIIWFPCXHFLI-UHFFFAOYSA-N
XLogP3.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531501
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546370
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7764132
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459434
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511590
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-propoxyacetamide
CID 107941741
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55546952) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is VUDIIWFPCXHFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-4-14-9-15(21-20-14)17(23)24-10-16(22)19-11(2)12-5-7-13(18)8-6-12/h5-9,11H,3-4,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).