[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid

C7H6F5N3O2 — CID 122516559

IUPAC[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid
SMILESCn1cc(NC(=O)O)c(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H6F5N3O2/c1-15-2-3(13-5(16)17)4(14-15)6(8,9)7(10,11)12/h2,13H,1H3,(H,16,17)
InChIKeyHFAWSGVPRXPCOZ-UHFFFAOYSA-N
MW259.13 g/mol
LogP2.16
Rot. Bonds2

About [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid

[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid (PubChem CID 122516559) has the molecular formula C7H6F5N3O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid
PubChem CID122516559
Molecular FormulaC7H6F5N3O2
Molecular Weight259.13 g/mol
Exact Mass259.04
IUPAC Name[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid
SMILESCn1cc(NC(=O)O)c(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H6F5N3O2/c1-15-2-3(13-5(16)17)4(14-15)6(8,9)7(10,11)12/h2,13H,1H3,(H,16,17)
InChIKeyHFAWSGVPRXPCOZ-UHFFFAOYSA-N
XLogP2.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid?
The IUPAC name of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid (CID 122516559) is [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid is Cn1cc(NC(=O)O)c(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid?
The InChIKey is HFAWSGVPRXPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5N3O2/c1-15-2-3(13-5(16)17)4(14-15)6(8,9)7(10,11)12/h2,13H,1H3,(H,16,17).
What are the key properties of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid?
[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid has a molecular weight of 259.13 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 122516559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).