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

C23H23Cl2N5O4 — CID 50908212

IUPAC[5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]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)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O4/c1-12(2)27-22(32)17-9-15(24)8-13(3)20(17)28-23(33)19-10-16(11-34-14(4)31)29-30(19)21-18(25)6-5-7-26-21/h5-10,12H,11H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyDPJMWRBPWQZWMU-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.34
Rot. Bonds7

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

[5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (PubChem CID 50908212) has the molecular formula C23H23Cl2N5O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
PubChem CID50908212
Molecular FormulaC23H23Cl2N5O4
Molecular Weight504.37 g/mol
Exact Mass503.11
IUPAC Name[5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]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)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O4/c1-12(2)27-22(32)17-9-15(24)8-13(3)20(17)28-23(33)19-10-16(11-34-14(4)31)29-30(19)21-18(25)6-5-7-26-21/h5-10,12H,11H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyDPJMWRBPWQZWMU-UHFFFAOYSA-N
XLogP4.34
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.34
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-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The IUPAC name of [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate (CID 50908212) is [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The canonical SMILES for [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]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)n(-c2ncccc2Cl)n1.
What is the InChIKey of [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
The InChIKey is DPJMWRBPWQZWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4/c1-12(2)27-22(32)17-9-15(24)8-13(3)20(17)28-23(33)19-10-16(11-34-14(4)31)29-30(19)21-18(25)6-5-7-26-21/h5-10,12H,11H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of [5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate?
[5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate has a molecular weight of 504.37 g/mol, XLogP of 4.34, 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-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50908212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).