4-chloro-3-(trifluoromethyl)-1H-pyrazole

C4H2ClF3N2 — CID 7147387

IUPAC4-chloro-5-(trifluoromethyl)-1H-pyrazole
SMILESC1=NNC(=C1Cl)C(F)(F)F
InChIInChI=1S/C4H2ClF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKeyYTLDTZLZQMKURR-UHFFFAOYSA-N
MW170.52 g/mol
LogP1.80
Rot. Bonds

About 4-chloro-3-(trifluoromethyl)-1H-pyrazole

4-chloro-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 7147387) has the molecular formula C4H2ClF3N2 and a molecular weight of 170.52 g/mol. Its IUPAC name is 4-chloro-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)-1H-pyrazole
PubChem CID7147387
Molecular FormulaC4H2ClF3N2
Molecular Weight170.52 g/mol
Exact Mass169.99
IUPAC Name4-chloro-5-(trifluoromethyl)-1H-pyrazole
SMILESC1=NNC(=C1Cl)C(F)(F)F
InChIInChI=1S/C4H2ClF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKeyYTLDTZLZQMKURR-UHFFFAOYSA-N
XLogP1.80
TPSA28.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity126

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-methyl-1H-pyrazole
CID 204169
3-(chlorodifluoromethyl)-1H-pyrazole
CID 59403642
4-iodo-3-(trifluoromethyl)-1H-pyrazole
CID 16069792
4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 66436831
4-chloro-3-(difluoromethyl)-1H-pyrazole
CID 154779867
3,4-Bis(trifluoromethyl)-1H-pyrazole
CID 18006160
4-Chloro-1H-pyrazole-5-carbonitrile
CID 46398217
3-(Difluoromethyl)-4-iodo-1H-pyrazole
CID 60136603
CID 89129345
CID 89129345
4-chloro-5-(2,2-difluoroethyl)-1H-pyrazole
CID 123269512
4-chloro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
CID 123416309
3-(chlorodifluoromethyl)-4-methyl-1H-pyrazole
CID 126970903

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-chloro-3-(trifluoromethyl)-1H-pyrazole (CID 7147387) is 4-chloro-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)-1H-pyrazole is C1=NNC(=C1Cl)C(F)(F)F.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YTLDTZLZQMKURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10).
What are the key properties of 4-chloro-3-(trifluoromethyl)-1H-pyrazole?
4-chloro-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 170.52 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 7147387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).