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

C10H8BrF3N2O3 — CID 3317379

IUPAC(5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Br)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C10H8BrF3N2O3/c1-5-4-9(18,10(12,13)14)16(15-5)8(17)6-2-3-7(11)19-6/h2-3,18H,4H2,1H3
InChIKeyDMRZDBJWEKYMMF-UHFFFAOYSA-N
MW341.08 g/mol
LogP2.51
Rot. Bonds1

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

(5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3317379) has the molecular formula C10H8BrF3N2O3 and a molecular weight of 341.08 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3317379
Molecular FormulaC10H8BrF3N2O3
Molecular Weight341.08 g/mol
Exact Mass339.97
IUPAC Name(5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Br)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C10H8BrF3N2O3/c1-5-4-9(18,10(12,13)14)16(15-5)8(17)6-2-3-7(11)19-6/h2-3,18H,4H2,1H3
InChIKeyDMRZDBJWEKYMMF-UHFFFAOYSA-N
XLogP2.51
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147040
furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3148327
furan-2-yl-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147055
(5-Hydroxy-3-isobutyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-(5-methyl-fura
CID 4258900
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
CID 3356789
(5-bromofuran-2-yl)[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4564825
3-(3-Bromophenyl)-1-(5-methylfuran-2-carbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 15998567
furan-2-yl[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3146996
3-ethyl-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916752
3-cyclopropyl-1-(2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2992299

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3317379) is (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Br)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is DMRZDBJWEKYMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O3/c1-5-4-9(18,10(12,13)14)16(15-5)8(17)6-2-3-7(11)19-6/h2-3,18H,4H2,1H3.
What are the key properties of (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 341.08 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3317379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).