ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C23H23Cl2N5O4 — CID 50907333

IUPACethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O4/c1-5-34-23(33)17-11-18(30(29-17)20-16(25)7-6-8-26-20)22(32)28-19-13(4)9-14(24)10-15(19)21(31)27-12(2)3/h6-12H,5H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyNFHOEFOZMITROR-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.45
Rot. Bonds7

About ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907333) has the molecular formula C23H23Cl2N5O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907333
Molecular FormulaC23H23Cl2N5O4
Molecular Weight504.37 g/mol
Exact Mass503.11
IUPAC Nameethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O4/c1-5-34-23(33)17-11-18(30(29-17)20-16(25)7-6-8-26-20)22(32)28-19-13(4)9-14(24)10-15(19)21(31)27-12(2)3/h6-12H,5H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyNFHOEFOZMITROR-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907333) is ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is NFHOEFOZMITROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4/c1-5-34-23(33)17-11-18(30(29-17)20-16(25)7-6-8-26-20)22(32)28-19-13(4)9-14(24)10-15(19)21(31)27-12(2)3/h6-12H,5H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 504.37 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).