ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate

C23H31Cl2N5O4 — CID 3524260

IUPACethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)NCC(=O)OCC
InChIInChI=1S/C23H31Cl2N5O4/c1-6-10-29(22(33)26-13-21(32)34-7-2)14-20(31)27-19-12-18(23(3,4)5)28-30(19)15-8-9-16(24)17(25)11-15/h8-9,11-12H,6-7,10,13-14H2,1-5H3,(H,26,33)(H,27,31)
InChIKeyYULSQNYXUUDZDU-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.40
Rot. Bonds9

About ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate

ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate (PubChem CID 3524260) has the molecular formula C23H31Cl2N5O4 and a molecular weight of 512.44 g/mol. Its IUPAC name is ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
PubChem CID3524260
Molecular FormulaC23H31Cl2N5O4
Molecular Weight512.44 g/mol
Exact Mass511.18
IUPAC Nameethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)NCC(=O)OCC
InChIInChI=1S/C23H31Cl2N5O4/c1-6-10-29(22(33)26-13-21(32)34-7-2)14-20(31)27-19-12-18(23(3,4)5)28-30(19)15-8-9-16(24)17(25)11-15/h8-9,11-12H,6-7,10,13-14H2,1-5H3,(H,26,33)(H,27,31)
InChIKeyYULSQNYXUUDZDU-UHFFFAOYSA-N
XLogP4.40
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate with MolForge

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Related Compounds

2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 42732714
ethyl 2-[[butyl-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]carbamoyl]amino]acetate
CID 4216898
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbutanamide
CID 42732791
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide
CID 3473645
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 5225868
ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 42735890
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4541018
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetamide
CID 3952398
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide
CID 42734872
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(4-ethylphenyl)carbamoyl]amino]acetamide
CID 5029193
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
CID 42732797
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 3872854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate (CID 3524260) is ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate?
The InChIKey is YULSQNYXUUDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N5O4/c1-6-10-29(22(33)26-13-21(32)34-7-2)14-20(31)27-19-12-18(23(3,4)5)28-30(19)15-8-9-16(24)17(25)11-15/h8-9,11-12H,6-7,10,13-14H2,1-5H3,(H,26,33)(H,27,31).
What are the key properties of ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate?
ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate has a molecular weight of 512.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate is sourced from PubChem (CID 3524260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).