4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid

C9H7IN4O2 — CID 102973992

IUPAC4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc(I)cn1
InChIInChI=1S/C9H7IN4O2/c10-6-1-13-14(3-6)4-8-7(9(15)16)2-11-5-12-8/h1-3,5H,4H2,(H,15,16)
InChIKeyWDNWWXIQEYVJHQ-UHFFFAOYSA-N
MW330.09 g/mol
LogP1.02
Rot. Bonds3

About 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid

4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973992) has the molecular formula C9H7IN4O2 and a molecular weight of 330.09 g/mol. Its IUPAC name is 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973992
Molecular FormulaC9H7IN4O2
Molecular Weight330.09 g/mol
Exact Mass329.96
IUPAC Name4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc(I)cn1
InChIInChI=1S/C9H7IN4O2/c10-6-1-13-14(3-6)4-8-7(9(15)16)2-11-5-12-8/h1-3,5H,4H2,(H,15,16)
InChIKeyWDNWWXIQEYVJHQ-UHFFFAOYSA-N
XLogP1.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid (CID 102973992) is 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Cn1cc(I)cn1.
What is the InChIKey of 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WDNWWXIQEYVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN4O2/c10-6-1-13-14(3-6)4-8-7(9(15)16)2-11-5-12-8/h1-3,5H,4H2,(H,15,16).
What are the key properties of 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 330.09 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).