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

C27H23Cl2N5O4 — CID 50908447

IUPAC[5-[[2-(benzylcarbamoyl)-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)NCc2ccccc2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C27H23Cl2N5O4/c1-16-11-19(28)12-21(26(36)31-14-18-7-4-3-5-8-18)24(16)32-27(37)23-13-20(15-38-17(2)35)33-34(23)25-22(29)9-6-10-30-25/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyIHYYVNNSCWSTTC-UHFFFAOYSA-N
MW552.42 g/mol
LogP5.13
Rot. Bonds8

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

[5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (PubChem CID 50908447) has the molecular formula C27H23Cl2N5O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
PubChem CID50908447
Molecular FormulaC27H23Cl2N5O4
Molecular Weight552.42 g/mol
Exact Mass551.11
IUPAC Name[5-[[2-(benzylcarbamoyl)-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)NCc2ccccc2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C27H23Cl2N5O4/c1-16-11-19(28)12-21(26(36)31-14-18-7-4-3-5-8-18)24(16)32-27(37)23-13-20(15-38-17(2)35)33-34(23)25-22(29)9-6-10-30-25/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyIHYYVNNSCWSTTC-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The IUPAC name of [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (CID 50908447) is [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The canonical SMILES for [5-[[2-(benzylcarbamoyl)-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)NCc2ccccc2)n(-c2ncccc2Cl)n1.
What is the InChIKey of [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The InChIKey is IHYYVNNSCWSTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4/c1-16-11-19(28)12-21(26(36)31-14-18-7-4-3-5-8-18)24(16)32-27(37)23-13-20(15-38-17(2)35)33-34(23)25-22(29)9-6-10-30-25/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
[5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate has a molecular weight of 552.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50908447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).