ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate

C21H22N4O3 — CID 46429346

IUPACethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccccn3)cc2)c1C
InChIInChI=1S/C21H22N4O3/c1-3-28-21(27)19-14-24-25(15(19)2)18-9-7-16(8-10-18)20(26)23-13-11-17-6-4-5-12-22-17/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,26)
InChIKeyWWAVATVLBYVHOT-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds7

About ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate (PubChem CID 46429346) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
PubChem CID46429346
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccccn3)cc2)c1C
InChIInChI=1S/C21H22N4O3/c1-3-28-21(27)19-14-24-25(15(19)2)18-9-7-16(8-10-18)20(26)23-13-11-17-6-4-5-12-22-17/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,26)
InChIKeyWWAVATVLBYVHOT-UHFFFAOYSA-N
XLogP2.72
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 5-methyl-1-[4-(1-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
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CID 46363367
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate (CID 46429346) is ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccccn3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is WWAVATVLBYVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-28-21(27)19-14-24-25(15(19)2)18-9-7-16(8-10-18)20(26)23-13-11-17-6-4-5-12-22-17/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,26).
What are the key properties of ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46429346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).