[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C18H18ClN3O3 — CID 8843059

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESC#CCNC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C18H18ClN3O3/c1-4-9-20-16(23)11-25-18(24)17-12(2)21-22(13(17)3)10-14-7-5-6-8-15(14)19/h1,5-8H,9-11H2,2-3H3,(H,20,23)
InChIKeyIWJHNVMXFRFFJF-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.11
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 8843059) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID8843059
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESC#CCNC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C18H18ClN3O3/c1-4-9-20-16(23)11-25-18(24)17-12(2)21-22(13(17)3)10-14-7-5-6-8-15(14)19/h1,5-8H,9-11H2,2-3H3,(H,20,23)
InChIKeyIWJHNVMXFRFFJF-UHFFFAOYSA-N
XLogP2.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42981399
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988139
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988159
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
[2-(4-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 5219503
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35968556

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 8843059) is [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is C#CCNC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is IWJHNVMXFRFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-4-9-20-16(23)11-25-18(24)17-12(2)21-22(13(17)3)10-14-7-5-6-8-15(14)19/h1,5-8H,9-11H2,2-3H3,(H,20,23).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 8843059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).