carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

C7H6F5IN2O3 — CID 87377838

IUPACcarbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1cc(I)c(C(F)(F)C(F)(F)F)n1.O=C(O)O
InChIInChI=1S/C6H4F5IN2.CH2O3/c1-14-2-3(12)4(13-14)5(7,8)6(9,10)11;2-1(3)4/h2H,1H3;(H2,2,3,4)
InChIKeyCKUVBDQPXOINHY-UHFFFAOYSA-N
MW388.03 g/mol
LogP2.90
Rot. Bonds1

About carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 87377838) has the molecular formula C7H6F5IN2O3 and a molecular weight of 388.03 g/mol. Its IUPAC name is carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Namecarbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID87377838
Molecular FormulaC7H6F5IN2O3
Molecular Weight388.03 g/mol
Exact Mass387.93
IUPAC Namecarbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1cc(I)c(C(F)(F)C(F)(F)F)n1.O=C(O)O
InChIInChI=1S/C6H4F5IN2.CH2O3/c1-14-2-3(12)4(13-14)5(7,8)6(9,10)11;2-1(3)4/h2H,1H3;(H2,2,3,4)
InChIKeyCKUVBDQPXOINHY-UHFFFAOYSA-N
XLogP2.90
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.03
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro(difluoro)methyl]-1-methylpyrazole-4-carbonyl chloride
CID 135283291
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
CID 67020523
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
CID 24993127
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
CID 68787226
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
CID 123615919
tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate
CID 86656113
N-ethyl-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262123
4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
CID 75406330
4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171905
4-iodo-1-methylpyrazole-3-carbaldehyde
CID 53302348
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
4-iodo-1-methyl-N-(3-methylbut-2-enyl)pyrazole-3-carboxamide
CID 167783297

Frequently Asked Questions

What is the IUPAC name of carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 87377838) is carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is Cn1cc(I)c(C(F)(F)C(F)(F)F)n1.O=C(O)O.
What is the InChIKey of carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is CKUVBDQPXOINHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5IN2.CH2O3/c1-14-2-3(12)4(13-14)5(7,8)6(9,10)11;2-1(3)4/h2H,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 388.03 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 87377838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).