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

C10H10BrN3O2 — CID 82869902

IUPAC5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
SMILESCn1ccc(Cn2cc(C(=O)O)cc2Br)n1
InChIInChI=1S/C10H10BrN3O2/c1-13-3-2-8(12-13)6-14-5-7(10(15)16)4-9(14)11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQECXNVWKNICJOQ-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.73
Rot. Bonds3

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

5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 82869902) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID82869902
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
SMILESCn1ccc(Cn2cc(C(=O)O)cc2Br)n1
InChIInChI=1S/C10H10BrN3O2/c1-13-3-2-8(12-13)6-14-5-7(10(15)16)4-9(14)11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQECXNVWKNICJOQ-UHFFFAOYSA-N
XLogP1.73
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10617680, Example 84
CID 135355494
1-(2-Pyrazol-1-ylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 61632377
1-[(1-Propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 64771309
1-[(2-Ethyl-5-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 65843346
1-[(2,5-Dimethylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 65843538
1-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 65864238
1-[(1-Methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 82868547
1-[2-(2-Methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 103003650
1-(3-Methylpyrrol-1-yl)pyrrole-3-carboxylic acid
CID 175017381
1-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carboxylic acid
CID 79103259
1-[(4-bromo-3-ethyl-1-methyl-1H-pyrazol-5-yl)methyl]-1H-pyrrole-3-carboxylicacid
CID 79103434
1-[(1-Methylpyrazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103514

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid (CID 82869902) is 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid is Cn1ccc(Cn2cc(C(=O)O)cc2Br)n1.
What is the InChIKey of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is QECXNVWKNICJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-13-3-2-8(12-13)6-14-5-7(10(15)16)4-9(14)11/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 82869902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).