[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate

C13H12ClN3O3 — CID 46428827

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1ccn[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O3/c14-10-3-1-9(2-4-10)7-15-12(18)8-20-13(19)11-5-6-16-17-11/h1-6H,7-8H2,(H,15,18)(H,16,17)
InChIKeyHIFDKJJDCOEFPF-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.54
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate (PubChem CID 46428827) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
PubChem CID46428827
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1ccn[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O3/c14-10-3-1-9(2-4-10)7-15-12(18)8-20-13(19)11-5-6-16-17-11/h1-6H,7-8H2,(H,15,18)(H,16,17)
InChIKeyHIFDKJJDCOEFPF-UHFFFAOYSA-N
XLogP1.54
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 17283229
2-(4-chlorophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 47285808
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804249
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582191
N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 107233397
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716680
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2098297
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate (CID 46428827) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate is O=C(COC(=O)c1ccn[nH]1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The InChIKey is HIFDKJJDCOEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-10-3-1-9(2-4-10)7-15-12(18)8-20-13(19)11-5-6-16-17-11/h1-6H,7-8H2,(H,15,18)(H,16,17).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46428827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).