3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride

C5H2ClF3N2O — CID 148627631

IUPAC3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride
SMILESO=C(F)c1c(Cl)n[nH]c1C(F)F
InChIInChI=1S/C5H2ClF3N2O/c6-3-1(5(9)12)2(4(7)8)10-11-3/h4H,(H,10,11)
InChIKeyNHNCBTOUELXMLG-UHFFFAOYSA-N
MW198.53 g/mol
LogP2.11
Rot. Bonds2

About 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride

3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride (PubChem CID 148627631) has the molecular formula C5H2ClF3N2O and a molecular weight of 198.53 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride.

Molecular Properties

Compound Name3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride
PubChem CID148627631
Molecular FormulaC5H2ClF3N2O
Molecular Weight198.53 g/mol
Exact Mass197.98
IUPAC Name3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride
SMILESO=C(F)c1c(Cl)n[nH]c1C(F)F
InChIInChI=1S/C5H2ClF3N2O/c6-3-1(5(9)12)2(4(7)8)10-11-3/h4H,(H,10,11)
InChIKeyNHNCBTOUELXMLG-UHFFFAOYSA-N
XLogP2.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride?
The IUPAC name of 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride (CID 148627631) is 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride.
What is the SMILES notation for 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride?
The canonical SMILES for 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride is O=C(F)c1c(Cl)n[nH]c1C(F)F.
What is the InChIKey of 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride?
The InChIKey is NHNCBTOUELXMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF3N2O/c6-3-1(5(9)12)2(4(7)8)10-11-3/h4H,(H,10,11).
What are the key properties of 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride?
3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride has a molecular weight of 198.53 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethyl)-1H-pyrazole-4-carbonyl fluoride is sourced from PubChem (CID 148627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).