[5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate

C24H25Cl2N5O4 — CID 50908444

IUPAC[5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C24H25Cl2N5O4/c1-13-9-15(25)10-17(22(33)29-24(3,4)5)20(13)28-23(34)19-11-16(12-35-14(2)32)30-31(19)21-18(26)7-6-8-27-21/h6-11H,12H2,1-5H3,(H,28,34)(H,29,33)
InChIKeyVAFHJKGNQNZYSA-UHFFFAOYSA-N
MW518.40 g/mol
LogP4.73
Rot. Bonds6

About [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate

[5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (PubChem CID 50908444) has the molecular formula C24H25Cl2N5O4 and a molecular weight of 518.40 g/mol. Its IUPAC name is [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
PubChem CID50908444
Molecular FormulaC24H25Cl2N5O4
Molecular Weight518.40 g/mol
Exact Mass517.13
IUPAC Name[5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C24H25Cl2N5O4/c1-13-9-15(25)10-17(22(33)29-24(3,4)5)20(13)28-23(34)19-11-16(12-35-14(2)32)30-31(19)21-18(26)7-6-8-27-21/h6-11H,12H2,1-5H3,(H,28,34)(H,29,33)
InChIKeyVAFHJKGNQNZYSA-UHFFFAOYSA-N
XLogP4.73
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The IUPAC name of [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (CID 50908444) is [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The canonical SMILES for [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate is CC(=O)OCc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(-c2ncccc2Cl)n1.
What is the InChIKey of [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The InChIKey is VAFHJKGNQNZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O4/c1-13-9-15(25)10-17(22(33)29-24(3,4)5)20(13)28-23(34)19-11-16(12-35-14(2)32)30-31(19)21-18(26)7-6-8-27-21/h6-11H,12H2,1-5H3,(H,28,34)(H,29,33).
What are the key properties of [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
[5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate has a molecular weight of 518.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50908444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).