4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid

C13H16BrN3O2 — CID 114606969

IUPAC4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C)n(CCCn2cc(Br)cc2C(=O)O)n1
InChIInChI=1S/C13H16BrN3O2/c1-9-6-10(2)17(15-9)5-3-4-16-8-11(14)7-12(16)13(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyAXNLWAJJPDTPAQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.85
Rot. Bonds5

About 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid

4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid (PubChem CID 114606969) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid
PubChem CID114606969
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C)n(CCCn2cc(Br)cc2C(=O)O)n1
InChIInChI=1S/C13H16BrN3O2/c1-9-6-10(2)17(15-9)5-3-4-16-8-11(14)7-12(16)13(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyAXNLWAJJPDTPAQ-UHFFFAOYSA-N
XLogP2.85
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopyridine-3-carboxylic acid
CID 114539880
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78895723
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
2-butyl-5-methylpyrazole-3-carboxylic acid
CID 68714400
3-amino-5-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 114536108
1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102166636
[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]methanol
CID 114541583
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114537305
2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid
CID 53360296
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid (CID 114606969) is 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid is Cc1cc(C)n(CCCn2cc(Br)cc2C(=O)O)n1.
What is the InChIKey of 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid?
The InChIKey is AXNLWAJJPDTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-9-6-10(2)17(15-9)5-3-4-16-8-11(14)7-12(16)13(18)19/h6-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid?
4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).