4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole

C20H10F12N2 — CID 102137369

IUPAC4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
SMILESCn1ncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H10F12N2/c1-34-16(10-4-13(19(27,28)29)7-14(5-10)20(30,31)32)15(8-33-34)9-2-11(17(21,22)23)6-12(3-9)18(24,25)26/h2-8H,1H3
InChIKeyLWWXXMFCVLVIEK-UHFFFAOYSA-N
MW506.29 g/mol
LogP7.83
Rot. Bonds2

About 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole

4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole (PubChem CID 102137369) has the molecular formula C20H10F12N2 and a molecular weight of 506.29 g/mol. Its IUPAC name is 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
PubChem CID102137369
Molecular FormulaC20H10F12N2
Molecular Weight506.29 g/mol
Exact Mass506.07
IUPAC Name4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
SMILESCn1ncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H10F12N2/c1-34-16(10-4-13(19(27,28)29)7-14(5-10)20(30,31)32)15(8-33-34)9-2-11(17(21,22)23)6-12(3-9)18(24,25)26/h2-8H,1H3
InChIKeyLWWXXMFCVLVIEK-UHFFFAOYSA-N
XLogP7.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117490919
4-[3,5-bis(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole
CID 102168707
1-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanamine
CID 105423890
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 105423901
4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 117127653
2-(5-amino-1-methylpyrazol-4-yl)-3-chloro-5-(trifluoromethyl)phenol
CID 117471111
4-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117441268
4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol
CID 137183407
N-methyl-3-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-amine
CID 105424029
4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzene-1,3-diol
CID 137183410
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole?
The IUPAC name of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole (CID 102137369) is 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole.
What is the SMILES notation for 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole?
The canonical SMILES for 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole is Cn1ncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole?
The InChIKey is LWWXXMFCVLVIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F12N2/c1-34-16(10-4-13(19(27,28)29)7-14(5-10)20(30,31)32)15(8-33-34)9-2-11(17(21,22)23)6-12(3-9)18(24,25)26/h2-8H,1H3.
What are the key properties of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole?
4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole has a molecular weight of 506.29 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole is sourced from PubChem (CID 102137369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).