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

C16H12ClF3N2O4 — CID 19583527

IUPAC[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2Cl)o1)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O4/c17-11-3-1-2-4-12(11)25-9-10-5-6-13(26-10)14(23)22-15(24,7-8-21-22)16(18,19)20/h1-6,8,24H,7,9H2
InChIKeyDGDRLWBBQNLRLP-UHFFFAOYSA-N
MW388.73 g/mol
LogP3.59
Rot. Bonds4

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

[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 19583527) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID19583527
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Name[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2Cl)o1)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O4/c17-11-3-1-2-4-12(11)25-9-10-5-6-13(26-10)14(23)22-15(24,7-8-21-22)16(18,19)20/h1-6,8,24H,7,9H2
InChIKeyDGDRLWBBQNLRLP-UHFFFAOYSA-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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 4135632
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 5082977
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone
CID 4548073
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone
CID 5178810
{5-[(4-chlorophenoxy)methyl]furan-2-yl}[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 17023527
[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{5-[(3-methylphenoxy)methyl]furan-2-yl}methanone
CID 19585094
[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4137009
3,5-bis(difluoromethyl)-1-{5-[(4-fluorophenoxy)methyl]-2-furoyl}-4,5-dihydro-1H-pyrazol-5-ol
CID 4279294
[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4765759
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4765934
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 4766102
1-{5-[(4-fluorophenoxy)methyl]-2-furoyl}-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4766138

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 19583527) is [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccc(COc2ccccc2Cl)o1)N1N=CCC1(O)C(F)(F)F.
What is the InChIKey of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is DGDRLWBBQNLRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4/c17-11-3-1-2-4-12(11)25-9-10-5-6-13(26-10)14(23)22-15(24,7-8-21-22)16(18,19)20/h1-6,8,24H,7,9H2.
What are the key properties of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[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-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 19583527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).