1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid

C12H14BrN3O2 — CID 79103434

IUPAC1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid
SMILESCCc1nn(C)c(Cn2ccc(C(=O)O)c2)c1Br
InChIInChI=1S/C12H14BrN3O2/c1-3-9-11(13)10(15(2)14-9)7-16-5-4-8(6-16)12(17)18/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyHCGWXYNOPDVPKX-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.29
Rot. Bonds4

About 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79103434) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID79103434
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid
SMILESCCc1nn(C)c(Cn2ccc(C(=O)O)c2)c1Br
InChIInChI=1S/C12H14BrN3O2/c1-3-9-11(13)10(15(2)14-9)7-16-5-4-8(6-16)12(17)18/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyHCGWXYNOPDVPKX-UHFFFAOYSA-N
XLogP2.29
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid (CID 79103434) is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid is CCc1nn(C)c(Cn2ccc(C(=O)O)c2)c1Br.
What is the InChIKey of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is HCGWXYNOPDVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-9-11(13)10(15(2)14-9)7-16-5-4-8(6-16)12(17)18/h4-6H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid?
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 312.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).