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

C17H15BrClN5O3 — CID 19490143

IUPAC3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C17H15BrClN5O3/c18-12-10-23(9-11-3-1-2-4-13(11)19)22-16(12)21-17(27)14-5-7-20-24(14)8-6-15(25)26/h1-5,7,10H,6,8-9H2,(H,25,26)(H,21,22,27)
InChIKeyRNEALEFTWVONQF-UHFFFAOYSA-N
MW452.70 g/mol
LogP3.27
Rot. Bonds7

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

3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490143) has the molecular formula C17H15BrClN5O3 and a molecular weight of 452.70 g/mol. Its IUPAC name is 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490143
Molecular FormulaC17H15BrClN5O3
Molecular Weight452.70 g/mol
Exact Mass451.00
IUPAC Name3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C17H15BrClN5O3/c18-12-10-23(9-11-3-1-2-4-13(11)19)22-16(12)21-17(27)14-5-7-20-24(14)8-6-15(25)26/h1-5,7,10H,6,8-9H2,(H,25,26)(H,21,22,27)
InChIKeyRNEALEFTWVONQF-UHFFFAOYSA-N
XLogP3.27
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.70
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569908
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
2-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492219
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569925
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
CID 19287145
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19490143) is 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1nccc1C(=O)Nc1nn(Cc2ccccc2Cl)cc1Br.
What is the InChIKey of 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is RNEALEFTWVONQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O3/c18-12-10-23(9-11-3-1-2-4-13(11)19)22-16(12)21-17(27)14-5-7-20-24(14)8-6-15(25)26/h1-5,7,10H,6,8-9H2,(H,25,26)(H,21,22,27).
What are the key properties of 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 452.70 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).