1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid

C11H9IN2O2 — CID 65477016

IUPAC1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(I)cc2)c1
InChIInChI=1S/C11H9IN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKeyAQVQLQUWHYTIPB-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.23
Rot. Bonds3

About 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid

1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 65477016) has the molecular formula C11H9IN2O2 and a molecular weight of 328.11 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID65477016
Molecular FormulaC11H9IN2O2
Molecular Weight328.11 g/mol
Exact Mass327.97
IUPAC Name1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(I)cc2)c1
InChIInChI=1S/C11H9IN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKeyAQVQLQUWHYTIPB-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65491721
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid
CID 171090516
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
4-iodo-1-[(4-methylphenyl)methyl]pyrazole
CID 15942918

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid (CID 65477016) is 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(I)cc2)c1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is AQVQLQUWHYTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16).
What are the key properties of 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid?
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 328.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 65477016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).