2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid

C13H16BrN5O3 — CID 19485622

IUPAC2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1nn(CCCNC(=O)Cn2nccc2C(=O)O)cc1Br
InChIInChI=1S/C13H16BrN5O3/c1-9-10(14)7-18(17-9)6-2-4-15-12(20)8-19-11(13(21)22)3-5-16-19/h3,5,7H,2,4,6,8H2,1H3,(H,15,20)(H,21,22)
InChIKeyXZWWZLMYOPRBTN-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.06
Rot. Bonds7

About 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485622) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485622
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Name2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1nn(CCCNC(=O)Cn2nccc2C(=O)O)cc1Br
InChIInChI=1S/C13H16BrN5O3/c1-9-10(14)7-18(17-9)6-2-4-15-12(20)8-19-11(13(21)22)3-5-16-19/h3,5,7H,2,4,6,8H2,1H3,(H,15,20)(H,21,22)
InChIKeyXZWWZLMYOPRBTN-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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

2-[5-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482587
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19516982
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
2-[2-(3-ethoxypropylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485678
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485568
4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500308
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylpyrazole-5-carboxamide
CID 19475156
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
2-[2-oxo-2-(2-phenylethylamino)ethyl]pyrazole-3-carboxylic acid
CID 19485535
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485622) is 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1nn(CCCNC(=O)Cn2nccc2C(=O)O)cc1Br.
What is the InChIKey of 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is XZWWZLMYOPRBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-9-10(14)7-18(17-9)6-2-4-15-12(20)8-19-11(13(21)22)3-5-16-19/h3,5,7H,2,4,6,8H2,1H3,(H,15,20)(H,21,22).
What are the key properties of 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 370.21 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-bromo-3-methylpyrazol-1-yl)propylamino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).