ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate

C28H32Cl2N4O3 — CID 46245087

IUPACethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate
SMILESCCOC(=O)c1cc(C(C)C)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H32Cl2N4O3/c1-5-37-28(36)22-15-19(17(2)3)9-11-21(22)26-18(4)25(27(35)32-33-13-7-6-8-14-33)31-34(26)24-12-10-20(29)16-23(24)30/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,32,35)
InChIKeyFXAGECZNBFNNOE-UHFFFAOYSA-N
MW543.50 g/mol
LogP6.59
Rot. Bonds7

About ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate

ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate (PubChem CID 46245087) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate
PubChem CID46245087
Molecular FormulaC28H32Cl2N4O3
Molecular Weight543.50 g/mol
Exact Mass542.19
IUPAC Nameethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate
SMILESCCOC(=O)c1cc(C(C)C)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H32Cl2N4O3/c1-5-37-28(36)22-15-19(17(2)3)9-11-21(22)26-18(4)25(27(35)32-33-13-7-6-8-14-33)31-34(26)24-12-10-20(29)16-23(24)30/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,32,35)
InChIKeyFXAGECZNBFNNOE-UHFFFAOYSA-N
XLogP6.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate?
The IUPAC name of ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate (CID 46245087) is ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate.
What is the SMILES notation for ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate?
The canonical SMILES for ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate is CCOC(=O)c1cc(C(C)C)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate?
The InChIKey is FXAGECZNBFNNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c1-5-37-28(36)22-15-19(17(2)3)9-11-21(22)26-18(4)25(27(35)32-33-13-7-6-8-14-33)31-34(26)24-12-10-20(29)16-23(24)30/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,32,35).
What are the key properties of ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate?
ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate has a molecular weight of 543.50 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]-5-propan-2-ylbenzoate is sourced from PubChem (CID 46245087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).