ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C19H17BrN4O3 — CID 52636921

IUPACethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)c1C
InChIInChI=1S/C19H17BrN4O3/c1-3-27-19(26)16-11-22-24(12(16)2)15-7-4-13(5-8-15)18(25)23-17-9-6-14(20)10-21-17/h4-11H,3H2,1-2H3,(H,21,23,25)
InChIKeyVHELBWXVSQSHIG-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.77
Rot. Bonds5

About ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 52636921) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID52636921
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Nameethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)c1C
InChIInChI=1S/C19H17BrN4O3/c1-3-27-19(26)16-11-22-24(12(16)2)15-7-4-13(5-8-15)18(25)23-17-9-6-14(20)10-21-17/h4-11H,3H2,1-2H3,(H,21,23,25)
InChIKeyVHELBWXVSQSHIG-UHFFFAOYSA-N
XLogP3.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
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ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
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CID 55894730
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CID 46403241
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CID 43070191
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
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ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 46403197
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 52636921) is ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is VHELBWXVSQSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-3-27-19(26)16-11-22-24(12(16)2)15-7-4-13(5-8-15)18(25)23-17-9-6-14(20)10-21-17/h4-11H,3H2,1-2H3,(H,21,23,25).
What are the key properties of ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 52636921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).