[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

C22H22ClN3O3 — CID 9128848

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCC(C)NC(=O)COC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15(2)24-20(27)14-29-21(28)12-17-13-26(19-6-4-3-5-7-19)25-22(17)16-8-10-18(23)11-9-16/h3-11,13,15H,12,14H2,1-2H3,(H,24,27)
InChIKeyZCWCBYJDRQNUBO-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.80
Rot. Bonds7

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (PubChem CID 9128848) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
PubChem CID9128848
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCC(C)NC(=O)COC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15(2)24-20(27)14-29-21(28)12-17-13-26(19-6-4-3-5-7-19)25-22(17)16-8-10-18(23)11-9-16/h3-11,13,15H,12,14H2,1-2H3,(H,24,27)
InChIKeyZCWCBYJDRQNUBO-UHFFFAOYSA-N
XLogP3.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 67048003
CID 67048003
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(dimethylamino)butan-2-yl]acetamide
CID 86945803
ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
CID 56557496
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
CID 55503625
2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
CID 167935958
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
CID 4846573
3-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 42988922
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 16572214
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050268
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 134049672

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (CID 9128848) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is CC(C)NC(=O)COC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The InChIKey is ZCWCBYJDRQNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15(2)24-20(27)14-29-21(28)12-17-13-26(19-6-4-3-5-7-19)25-22(17)16-8-10-18(23)11-9-16/h3-11,13,15H,12,14H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate has a molecular weight of 411.89 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 9128848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).