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

C13H16BrN5O3 — CID 19505060

IUPAC1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)NCCCn1cc(Br)cn1)n1cc(C(=O)O)cn1
InChIInChI=1S/C13H16BrN5O3/c1-9(19-7-10(5-17-19)13(21)22)12(20)15-3-2-4-18-8-11(14)6-16-18/h5-9H,2-4H2,1H3,(H,15,20)(H,21,22)
InChIKeyCOVXDAKLWPXVKR-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.31
Rot. Bonds7

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

1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19505060) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19505060
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Name1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)NCCCn1cc(Br)cn1)n1cc(C(=O)O)cn1
InChIInChI=1S/C13H16BrN5O3/c1-9(19-7-10(5-17-19)13(21)22)12(20)15-3-2-4-18-8-11(14)6-16-18/h5-9H,2-4H2,1H3,(H,15,20)(H,21,22)
InChIKeyCOVXDAKLWPXVKR-UHFFFAOYSA-N
XLogP1.31
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622412
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
2-(4-bromopyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19537660
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19537675
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
2-(4-bromopyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19537627
2-[4-(3-pyrazol-1-ylpropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19504757
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62441912
(2S)-2-(4-bromopyrazol-1-yl)propanehydrazide
CID 7026116
4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid
CID 122033697
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19505060) is 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(C(=O)NCCCn1cc(Br)cn1)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is COVXDAKLWPXVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-9(19-7-10(5-17-19)13(21)22)12(20)15-3-2-4-18-8-11(14)6-16-18/h5-9H,2-4H2,1H3,(H,15,20)(H,21,22).
What are the key properties of 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 370.21 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19505060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).