1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C7H3F3IN3O2 — CID 121211570

IUPAC1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESN#CCn1nc(C(F)(F)F)c(I)c1C(=O)O
InChIInChI=1S/C7H3F3IN3O2/c8-7(9,10)5-3(11)4(6(15)16)14(13-5)2-1-12/h2H2,(H,15,16)
InChIKeyQJEHPONTTTYUOV-UHFFFAOYSA-N
MW345.02 g/mol
LogP1.73
Rot. Bonds2

About 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 121211570) has the molecular formula C7H3F3IN3O2 and a molecular weight of 345.02 g/mol. Its IUPAC name is 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID121211570
Molecular FormulaC7H3F3IN3O2
Molecular Weight345.02 g/mol
Exact Mass344.92
IUPAC Name1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESN#CCn1nc(C(F)(F)F)c(I)c1C(=O)O
InChIInChI=1S/C7H3F3IN3O2/c8-7(9,10)5-3(11)4(6(15)16)14(13-5)2-1-12/h2H2,(H,15,16)
InChIKeyQJEHPONTTTYUOV-UHFFFAOYSA-N
XLogP1.73
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121211578
3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 71874102
4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 58542565
1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
CID 71874105
1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid
CID 121210878
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid
CID 71185089
4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
CID 75406330
ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 143431716
2-[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 25247830
5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82588832

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 121211570) is 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid is N#CCn1nc(C(F)(F)F)c(I)c1C(=O)O.
What is the InChIKey of 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is QJEHPONTTTYUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3IN3O2/c8-7(9,10)5-3(11)4(6(15)16)14(13-5)2-1-12/h2H2,(H,15,16).
What are the key properties of 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 345.02 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 121211570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).