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

C23H24ClN5O4 — CID 50907540

IUPACethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H24ClN5O4/c1-5-33-23(32)17-12-18(29(28-17)20-16(24)10-7-11-25-20)22(31)27-19-14(4)8-6-9-15(19)21(30)26-13(2)3/h6-13H,5H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyWCZJNGKVKLPJGT-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.80
Rot. Bonds7

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

ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 50907540) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate
PubChem CID50907540
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H24ClN5O4/c1-5-33-23(32)17-12-18(29(28-17)20-16(24)10-7-11-25-20)22(31)27-19-14(4)8-6-9-15(19)21(30)26-13(2)3/h6-13H,5H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyWCZJNGKVKLPJGT-UHFFFAOYSA-N
XLogP3.80
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate (CID 50907540) is ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is WCZJNGKVKLPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-5-33-23(32)17-12-18(29(28-17)20-16(24)10-7-11-25-20)22(31)27-19-14(4)8-6-9-15(19)21(30)26-13(2)3/h6-13H,5H2,1-4H3,(H,26,30)(H,27,31).
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 469.93 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 50907540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).