[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone

C16H12BrF3N2O3 — CID 3356789

IUPAC[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C16H12BrF3N2O3/c1-9-2-7-13(25-9)14(23)22-15(24,16(18,19)20)8-12(21-22)10-3-5-11(17)6-4-10/h2-7,24H,8H2,1H3
InChIKeyFGGGRPZEAKNTGP-UHFFFAOYSA-N
MW417.18 g/mol
LogP3.85
Rot. Bonds2

About [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone

[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 3356789) has the molecular formula C16H12BrF3N2O3 and a molecular weight of 417.18 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID3356789
Molecular FormulaC16H12BrF3N2O3
Molecular Weight417.18 g/mol
Exact Mass416.00
IUPAC Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C16H12BrF3N2O3/c1-9-2-7-13(25-9)14(23)22-15(24,16(18,19)20)8-12(21-22)10-3-5-11(17)6-4-10/h2-7,24H,8H2,1H3
InChIKeyFGGGRPZEAKNTGP-UHFFFAOYSA-N
XLogP3.85
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

furan-2-yl-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 3326515
furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147093
1-{5-[(4-bromophenoxy)methyl]-2-furoyl}-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4080428
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone
CID 4577863
3-(3-methoxyphenyl)-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916647
1-(2-furoyl)-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3147107
(3-(4-bromophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 3457487
3-(4-bromophenyl)-1-(2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4463586
3-methyl-1-(5-methyl-2-furoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884786
[3,5-Bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 2963370
1-(5-Methylfuran-2-carbonyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3147344
(5-bromo-2-furyl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3317379

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (CID 3356789) is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)o1.
What is the InChIKey of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is FGGGRPZEAKNTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3/c1-9-2-7-13(25-9)14(23)22-15(24,16(18,19)20)8-12(21-22)10-3-5-11(17)6-4-10/h2-7,24H,8H2,1H3.
What are the key properties of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 417.18 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 3356789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).