ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C27H23Cl2N5O4 — CID 50907337

IUPACethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc2ccccc2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C27H23Cl2N5O4/c1-3-38-27(37)21-14-22(34(33-21)24-20(29)10-7-11-30-24)26(36)32-23-16(2)12-18(28)13-19(23)25(35)31-15-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyWJWCOEIQNXOPDI-UHFFFAOYSA-N
MW552.42 g/mol
LogP5.24
Rot. Bonds8

About ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907337) has the molecular formula C27H23Cl2N5O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907337
Molecular FormulaC27H23Cl2N5O4
Molecular Weight552.42 g/mol
Exact Mass551.11
IUPAC Nameethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc2ccccc2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C27H23Cl2N5O4/c1-3-38-27(37)21-14-22(34(33-21)24-20(29)10-7-11-30-24)26(36)32-23-16(2)12-18(28)13-19(23)25(35)31-15-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyWJWCOEIQNXOPDI-UHFFFAOYSA-N
XLogP5.24
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907337) is ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc2ccccc2)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is WJWCOEIQNXOPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4/c1-3-38-27(37)21-14-22(34(33-21)24-20(29)10-7-11-30-24)26(36)32-23-16(2)12-18(28)13-19(23)25(35)31-15-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 552.42 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).