4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid

C8H9IN2O2 — CID 77075160

IUPAC4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1cc(I)cn1)C(=O)O
InChIInChI=1S/C8H9IN2O2/c1-6(8(12)13)2-3-11-5-7(9)4-10-11/h2,4-5H,3H2,1H3,(H,12,13)
InChIKeyIIXKLDAUFVQRGM-UHFFFAOYSA-N
MW292.08 g/mol
LogP1.52
Rot. Bonds3

About 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid

4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid (PubChem CID 77075160) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
PubChem CID77075160
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1cc(I)cn1)C(=O)O
InChIInChI=1S/C8H9IN2O2/c1-6(8(12)13)2-3-11-5-7(9)4-10-11/h2,4-5H,3H2,1H3,(H,12,13)
InChIKeyIIXKLDAUFVQRGM-UHFFFAOYSA-N
XLogP1.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77075252
1-but-2-enyl-4-iodopyrazole
CID 77039441
(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
CID 95371185
1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one
CID 78997502
methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate
CID 77075936
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
1-(fluoromethyl)-4-iodopyrazole
CID 170247528
2-methyl-4-(5-methyl-2-oxopyrimidin-1-yl)but-2-enoic acid
CID 77074597
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 131049334
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid (CID 77075160) is 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid is CC(=CCn1cc(I)cn1)C(=O)O.
What is the InChIKey of 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is IIXKLDAUFVQRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2/c1-6(8(12)13)2-3-11-5-7(9)4-10-11/h2,4-5H,3H2,1H3,(H,12,13).
What are the key properties of 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid?
4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 292.08 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).