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

C17H15BrFN5O3 — CID 19505037

IUPAC1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br)n1cc(C(=O)O)cn1
InChIInChI=1S/C17H15BrFN5O3/c1-10(24-8-12(6-20-24)17(26)27)16(25)21-15-14(18)9-23(22-15)7-11-2-4-13(19)5-3-11/h2-6,8-10H,7H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyJYTKQSFSEFZLQX-UHFFFAOYSA-N
MW436.24 g/mol
LogP2.93
Rot. Bonds6

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

1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19505037) has the molecular formula C17H15BrFN5O3 and a molecular weight of 436.24 g/mol. Its IUPAC name is 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19505037
Molecular FormulaC17H15BrFN5O3
Molecular Weight436.24 g/mol
Exact Mass435.03
IUPAC Name1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br)n1cc(C(=O)O)cn1
InChIInChI=1S/C17H15BrFN5O3/c1-10(24-8-12(6-20-24)17(26)27)16(25)21-15-14(18)9-23(22-15)7-11-2-4-13(19)5-3-11/h2-6,8-10H,7H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyJYTKQSFSEFZLQX-UHFFFAOYSA-N
XLogP2.93
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 52.93
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-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19347331
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19284399
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 35274674
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19347287
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537649
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19392670
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410039
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534492
3-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19566282
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19505037) is 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is JYTKQSFSEFZLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O3/c1-10(24-8-12(6-20-24)17(26)27)16(25)21-15-14(18)9-23(22-15)7-11-2-4-13(19)5-3-11/h2-6,8-10H,7H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 436.24 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19505037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).