ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C21H19Cl2N5O4 — CID 50907129

IUPACethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O4/c1-4-32-21(31)15-10-16(28(27-15)18-14(23)6-5-7-25-18)20(30)26-17-11(2)8-12(22)9-13(17)19(29)24-3/h5-10H,4H2,1-3H3,(H,24,29)(H,26,30)
InChIKeyXUXLTMIQANPTBB-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.67
Rot. Bonds6

About ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907129) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907129
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Nameethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C21H19Cl2N5O4/c1-4-32-21(31)15-10-16(28(27-15)18-14(23)6-5-7-25-18)20(30)26-17-11(2)8-12(22)9-13(17)19(29)24-3/h5-10H,4H2,1-3H3,(H,24,29)(H,26,30)
InChIKeyXUXLTMIQANPTBB-UHFFFAOYSA-N
XLogP3.67
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907129) is ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is XUXLTMIQANPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-4-32-21(31)15-10-16(28(27-15)18-14(23)6-5-7-25-18)20(30)26-17-11(2)8-12(22)9-13(17)19(29)24-3/h5-10H,4H2,1-3H3,(H,24,29)(H,26,30).
What are the key properties of ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 476.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).