5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide

C21H16BrN5O3 — CID 11225088

IUPAC5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1cccc(C(=O)Nc2ccon2)c1NC(=O)c1cnn(-c2ccccc2)c1Br
InChIInChI=1S/C21H16BrN5O3/c1-13-6-5-9-15(20(28)24-17-10-11-30-26-17)18(13)25-21(29)16-12-23-27(19(16)22)14-7-3-2-4-8-14/h2-12H,1H3,(H,25,29)(H,24,26,28)
InChIKeyMNEMTOLPDBJBTD-UHFFFAOYSA-N
MW466.30 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide

5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 11225088) has the molecular formula C21H16BrN5O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID11225088
Molecular FormulaC21H16BrN5O3
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1cccc(C(=O)Nc2ccon2)c1NC(=O)c1cnn(-c2ccccc2)c1Br
InChIInChI=1S/C21H16BrN5O3/c1-13-6-5-9-15(20(28)24-17-10-11-30-26-17)18(13)25-21(29)16-12-23-27(19(16)22)14-7-3-2-4-8-14/h2-12H,1H3,(H,25,29)(H,24,26,28)
InChIKeyMNEMTOLPDBJBTD-UHFFFAOYSA-N
XLogP4.44
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(3-methylphenyl)-1,5-diphenylpyrazole-4-carboxamide
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N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
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5-methyl-N-(1,2-oxazol-3-yl)-3-phenyl-1,2-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide (CID 11225088) is 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide is Cc1cccc(C(=O)Nc2ccon2)c1NC(=O)c1cnn(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is MNEMTOLPDBJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3/c1-13-6-5-9-15(20(28)24-17-10-11-30-26-17)18(13)25-21(29)16-12-23-27(19(16)22)14-7-3-2-4-8-14/h2-12H,1H3,(H,25,29)(H,24,26,28).
What are the key properties of 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide?
5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 466.30 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-methyl-6-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 11225088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).