[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C16H12ClF3N2O4 — CID 40646629

IUPAC[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)o1)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O4/c17-10-1-3-11(4-2-10)25-9-12-5-6-13(26-12)14(23)22-15(24,7-8-21-22)16(18,19)20/h1-6,8,24H,7,9H2/t15-/m0/s1
InChIKeyXQMXTWJLKIXGCK-HNNXBMFYSA-N
MW388.73 g/mol
LogP3.59
Rot. Bonds4

About [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40646629) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID40646629
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Name[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)o1)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O4/c17-10-1-3-11(4-2-10)25-9-12-5-6-13(26-12)14(23)22-15(24,7-8-21-22)16(18,19)20/h1-6,8,24H,7,9H2/t15-/m0/s1
InChIKeyXQMXTWJLKIXGCK-HNNXBMFYSA-N
XLogP3.59
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 17023625
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(3-methylphenoxy)methyl]furan-2-yl]methanone
CID 19585094
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
CID 4769683
4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
5-[(4-chlorophenoxy)methyl]furan-2-carboxylate
CID 4740544
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 4748354
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
N-tert-butyl-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 717019
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
methyl 5-[[4-(4-chlorobenzoyl)phenoxy]methyl]furan-2-carboxylate
CID 7919225
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone
CID 40621733

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 40646629) is [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1N=CC[C@]1(O)C(F)(F)F.
What is the InChIKey of [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is XQMXTWJLKIXGCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4/c17-10-1-3-11(4-2-10)25-9-12-5-6-13(26-12)14(23)22-15(24,7-8-21-22)16(18,19)20/h1-6,8,24H,7,9H2/t15-/m0/s1.
What are the key properties of [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 388.73 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40646629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).