4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid

C10H10BrN3O2 — CID 102806949

IUPAC4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
SMILESCc1nn(C)cc1-n1cc(Br)cc1C(=O)O
InChIInChI=1S/C10H10BrN3O2/c1-6-9(5-13(2)12-6)14-4-7(11)3-8(14)10(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyYIXMKTLISRDLQP-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.98
Rot. Bonds2

About 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid

4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid (PubChem CID 102806949) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
PubChem CID102806949
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
SMILESCc1nn(C)cc1-n1cc(Br)cc1C(=O)O
InChIInChI=1S/C10H10BrN3O2/c1-6-9(5-13(2)12-6)14-4-7(11)3-8(14)10(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyYIXMKTLISRDLQP-UHFFFAOYSA-N
XLogP1.98
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid (CID 102806949) is 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid is Cc1nn(C)cc1-n1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is YIXMKTLISRDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-6-9(5-13(2)12-6)14-4-7(11)3-8(14)10(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid?
4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 102806949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).