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

C16H12ClF3N2O3 — CID 2884744

IUPAC[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C16H12ClF3N2O3/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
InChIKeyPMIXTMDHIOJRMG-UHFFFAOYSA-N
MW372.73 g/mol
LogP3.74
Rot. Bonds2

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

[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 2884744) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID2884744
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C16H12ClF3N2O3/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
InChIKeyPMIXTMDHIOJRMG-UHFFFAOYSA-N
XLogP3.74
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (CID 2884744) is [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)o1.
What is the InChIKey of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is PMIXTMDHIOJRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/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-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 372.73 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 2884744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).