1-(3-iodophenyl)pyrazole-3-carboxylic acid

C10H7IN2O2 — CID 28977651

IUPAC1-(3-iodophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(I)c2)n1
InChIInChI=1S/C10H7IN2O2/c11-7-2-1-3-8(6-7)13-5-4-9(12-13)10(14)15/h1-6H,(H,14,15)
InChIKeyCYXYQDHDCSCBGE-UHFFFAOYSA-N
MW314.08 g/mol
LogP2.18
Rot. Bonds2

About 1-(3-iodophenyl)pyrazole-3-carboxylic acid

1-(3-iodophenyl)pyrazole-3-carboxylic acid (PubChem CID 28977651) has the molecular formula C10H7IN2O2 and a molecular weight of 314.08 g/mol. Its IUPAC name is 1-(3-iodophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-iodophenyl)pyrazole-3-carboxylic acid
PubChem CID28977651
Molecular FormulaC10H7IN2O2
Molecular Weight314.08 g/mol
Exact Mass313.96
IUPAC Name1-(3-iodophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(I)c2)n1
InChIInChI=1S/C10H7IN2O2/c11-7-2-1-3-8(6-7)13-5-4-9(12-13)10(14)15/h1-6H,(H,14,15)
InChIKeyCYXYQDHDCSCBGE-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 52.18
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

ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-(4-formylphenyl)pyrazole-3-carboxylic acid
CID 165460673
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
1-[3-[(2-chlorobenzoyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 75417973
1-(5-chloro-3-pyridinyl)pyrazole-3-carboxylic acid
CID 164644778
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604
1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 146131089
1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 144880427
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-iodophenyl)pyrazole-3-carboxylic acid (CID 28977651) is 1-(3-iodophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-iodophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-iodophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cccc(I)c2)n1.
What is the InChIKey of 1-(3-iodophenyl)pyrazole-3-carboxylic acid?
The InChIKey is CYXYQDHDCSCBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O2/c11-7-2-1-3-8(6-7)13-5-4-9(12-13)10(14)15/h1-6H,(H,14,15).
What are the key properties of 1-(3-iodophenyl)pyrazole-3-carboxylic acid?
1-(3-iodophenyl)pyrazole-3-carboxylic acid has a molecular weight of 314.08 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 28977651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).