[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate

C21H19Cl2N5O4 — CID 50908211

IUPAC[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl2N5O4/c1-11-7-13(22)8-15(20(30)24-3)18(11)26-21(31)17-9-14(10-32-12(2)29)27-28(17)19-16(23)5-4-6-25-19/h4-9H,10H2,1-3H3,(H,24,30)(H,26,31)
InChIKeyYVXHBIQYSLYXEA-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.56
Rot. Bonds6

About [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (PubChem CID 50908211) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
PubChem CID50908211
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl2N5O4/c1-11-7-13(22)8-15(20(30)24-3)18(11)26-21(31)17-9-14(10-32-12(2)29)27-28(17)19-16(23)5-4-6-25-19/h4-9H,10H2,1-3H3,(H,24,30)(H,26,31)
InChIKeyYVXHBIQYSLYXEA-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (CID 50908211) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl.
What is the InChIKey of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The InChIKey is YVXHBIQYSLYXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-11-7-13(22)8-15(20(30)24-3)18(11)26-21(31)17-9-14(10-32-12(2)29)27-28(17)19-16(23)5-4-6-25-19/h4-9H,10H2,1-3H3,(H,24,30)(H,26,31).
What are the key properties of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate has a molecular weight of 476.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50908211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).