2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C17H16BrN5O3 — CID 19489694

IUPAC2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1cccc(Cn2cc(Br)cn2)c1)n1nccc1C(=O)O
InChIInChI=1S/C17H16BrN5O3/c1-11(23-15(17(25)26)5-6-19-23)16(24)21-14-4-2-3-12(7-14)9-22-10-13(18)8-20-22/h2-8,10-11H,9H2,1H3,(H,21,24)(H,25,26)
InChIKeyHGBAEEPBYHIXEH-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.79
Rot. Bonds6

About 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489694) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489694
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1cccc(Cn2cc(Br)cn2)c1)n1nccc1C(=O)O
InChIInChI=1S/C17H16BrN5O3/c1-11(23-15(17(25)26)5-6-19-23)16(24)21-14-4-2-3-12(7-14)9-22-10-13(18)8-20-22/h2-8,10-11H,9H2,1H3,(H,21,24)(H,25,26)
InChIKeyHGBAEEPBYHIXEH-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

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506868
2-(4-bromopyrazol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]propanamide
CID 19537582
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549560
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
2-[1-(4-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19488055
3-(4-bromopyrazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19561765
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
CID 168638839
2-[1-(ethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489814
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506848
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 22206741

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19489694) is 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CC(C(=O)Nc1cccc(Cn2cc(Br)cn2)c1)n1nccc1C(=O)O.
What is the InChIKey of 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is HGBAEEPBYHIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-11(23-15(17(25)26)5-6-19-23)16(24)21-14-4-2-3-12(7-14)9-22-10-13(18)8-20-22/h2-8,10-11H,9H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic 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-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).