1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C16H13BrFN5O3 — CID 19502206

IUPAC1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)n1)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFN5O3/c17-12-8-23(7-10-1-3-11(18)4-2-10)21-15(12)19-14(24)9-22-6-5-13(20-22)16(25)26/h1-6,8H,7,9H2,(H,25,26)(H,19,21,24)
InChIKeyYBEMQLGDNFLRKU-UHFFFAOYSA-N
MW422.21 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19502206) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19502206
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)n1)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFN5O3/c17-12-8-23(7-10-1-3-11(18)4-2-10)21-15(12)19-14(24)9-22-6-5-13(20-22)16(25)26/h1-6,8H,7,9H2,(H,25,26)(H,19,21,24)
InChIKeyYBEMQLGDNFLRKU-UHFFFAOYSA-N
XLogP2.37
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19347257
1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470688
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 35274674
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19347137
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19392663
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19285191
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19502206) is 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1ccc(C(=O)O)n1)Nc1nn(Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is YBEMQLGDNFLRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c17-12-8-23(7-10-1-3-11(18)4-2-10)21-15(12)19-14(24)9-22-6-5-13(20-22)16(25)26/h1-6,8H,7,9H2,(H,25,26)(H,19,21,24).
What are the key properties of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 422.21 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).