3-(chlorodifluoromethyl)-1H-pyrazole

C4H3ClF2N2 — CID 59403642

IUPAC5-[chloro(difluoro)methyl]-1H-pyrazole
SMILESC1=C(NN=C1)C(F)(F)Cl
InChIInChI=1S/C4H3ClF2N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyUYONVNILTRSPEC-UHFFFAOYSA-N
MW152.53 g/mol
LogP1.40
Rot. Bonds1

About 3-(chlorodifluoromethyl)-1H-pyrazole

3-(chlorodifluoromethyl)-1H-pyrazole (PubChem CID 59403642) has the molecular formula C4H3ClF2N2 and a molecular weight of 152.53 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-1H-pyrazole.

Molecular Properties

Compound Name3-(chlorodifluoromethyl)-1H-pyrazole
PubChem CID59403642
Molecular FormulaC4H3ClF2N2
Molecular Weight152.53 g/mol
Exact Mass152.00
IUPAC Name5-[chloro(difluoro)methyl]-1H-pyrazole
SMILESC1=C(NN=C1)C(F)(F)Cl
InChIInChI=1S/C4H3ClF2N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyUYONVNILTRSPEC-UHFFFAOYSA-N
XLogP1.40
TPSA28.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity109

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.53
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methylpyrazole
CID 15073
3-(Trifluoromethyl)pyrazole
CID 1807034
3-(Chloromethyl)-1H-pyrazole
CID 13334799
4-chloro-3-(trifluoromethyl)-1H-pyrazole
CID 7147387
3-(difluoromethyl)-1H-pyrazole
CID 23006208
3-(Chloromethyl)pyrazole hydrochloride
CID 22990480
4-chloro-3-(difluoromethyl)-1H-pyrazole
CID 154779867
3-Methyl(1-~2~H)-1H-pyrazole
CID 135052774
3-(bromodifluoromethyl)-1H-pyrazole
CID 125448985
5-Trichloromethyl-pyrazole
CID 12024924
5-(Dichloromethyl)pyrazole
CID 45091749
5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazole
CID 10072568

Frequently Asked Questions

What is the IUPAC name of 3-(chlorodifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(chlorodifluoromethyl)-1H-pyrazole (CID 59403642) is 5-[chloro(difluoro)methyl]-1H-pyrazole.
What is the SMILES notation for 3-(chlorodifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(chlorodifluoromethyl)-1H-pyrazole is C1=C(NN=C1)C(F)(F)Cl.
What is the InChIKey of 3-(chlorodifluoromethyl)-1H-pyrazole?
The InChIKey is UYONVNILTRSPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF2N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9).
What are the key properties of 3-(chlorodifluoromethyl)-1H-pyrazole?
3-(chlorodifluoromethyl)-1H-pyrazole has a molecular weight of 152.53 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chlorodifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 59403642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).