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

C26H21Cl2N5O4 — CID 50905435

IUPAC[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)c2ccccc2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-19(24(34)29-2)22(15)31-25(35)21-13-18(14-37-26(36)16-7-4-3-5-8-16)32-33(21)23-20(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyXJLZPXSJERQDKU-UHFFFAOYSA-N
MW538.39 g/mol
LogP4.85
Rot. Bonds7

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

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate (PubChem CID 50905435) has the molecular formula C26H21Cl2N5O4 and a molecular weight of 538.39 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate
PubChem CID50905435
Molecular FormulaC26H21Cl2N5O4
Molecular Weight538.39 g/mol
Exact Mass537.10
IUPAC Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)c2ccccc2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-19(24(34)29-2)22(15)31-25(35)21-13-18(14-37-26(36)16-7-4-3-5-8-16)32-33(21)23-20(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyXJLZPXSJERQDKU-UHFFFAOYSA-N
XLogP4.85
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 54.85
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 benzoate?
The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate (CID 50905435) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate.
What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate?
The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)c2ccccc2)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 benzoate?
The InChIKey is XJLZPXSJERQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-19(24(34)29-2)22(15)31-25(35)21-13-18(14-37-26(36)16-7-4-3-5-8-16)32-33(21)23-20(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35).
What are the key properties of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate?
[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate has a molecular weight of 538.39 g/mol, XLogP of 4.85, 7 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 benzoate is sourced from PubChem (CID 50905435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).