2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H16BrN5O3 — CID 19487546

IUPAC2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)Nc1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C17H16BrN5O3/c1-11(17(25)26)23-14(6-8-19-23)16(24)20-15-7-9-22(21-15)10-12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyHCTJWEXILVUVIV-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.79
Rot. Bonds6

About 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487546) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487546
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)Nc1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C17H16BrN5O3/c1-11(17(25)26)23-14(6-8-19-23)16(24)20-15-7-9-22(21-15)10-12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyHCTJWEXILVUVIV-UHFFFAOYSA-N
XLogP2.79
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485905
2-[5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487618
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide
CID 19475543
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537163
2-[5-[[4-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487715
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-ethylpyrazole-3-carboxamide
CID 19398838
N-(1-benzylpyrazol-3-yl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19286317
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560794
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487690
2-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19487864
2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504840

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487546) is 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nccc1C(=O)Nc1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is HCTJWEXILVUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-11(17(25)26)23-14(6-8-19-23)16(24)20-15-7-9-22(21-15)10-12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 418.25 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).