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

C17H15BrFN5O3 — CID 19506598

IUPAC3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)n1
InChIInChI=1S/C17H15BrFN5O3/c18-12-10-24(9-11-3-1-2-4-13(11)19)22-16(12)20-17(27)14-5-7-23(21-14)8-6-15(25)26/h1-5,7,10H,6,8-9H2,(H,25,26)(H,20,22,27)
InChIKeyDDYQHCCTLWDQKV-UHFFFAOYSA-N
MW436.24 g/mol
LogP2.76
Rot. Bonds7

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

3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19506598) has the molecular formula C17H15BrFN5O3 and a molecular weight of 436.24 g/mol. Its IUPAC name is 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19506598
Molecular FormulaC17H15BrFN5O3
Molecular Weight436.24 g/mol
Exact Mass435.03
IUPAC Name3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)n1
InChIInChI=1S/C17H15BrFN5O3/c18-12-10-24(9-11-3-1-2-4-13(11)19)22-16(12)20-17(27)14-5-7-23(21-14)8-6-15(25)26/h1-5,7,10H,6,8-9H2,(H,25,26)(H,20,22,27)
InChIKeyDDYQHCCTLWDQKV-UHFFFAOYSA-N
XLogP2.76
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470688
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19287693
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271258
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19264405
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506479
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19559486
3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490143
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19506598) is 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)n1.
What is the InChIKey of 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is DDYQHCCTLWDQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O3/c18-12-10-24(9-11-3-1-2-4-13(11)19)22-16(12)20-17(27)14-5-7-23(21-14)8-6-15(25)26/h1-5,7,10H,6,8-9H2,(H,25,26)(H,20,22,27).
What are the key properties of 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 436.24 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19506598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).