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

C17H14ClF3N2O4 — CID 4765759

IUPAC[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(COc3ccccc3Cl)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H14ClF3N2O4/c1-10-8-16(25,17(19,20)21)23(22-10)15(24)14-7-6-11(27-14)9-26-13-5-3-2-4-12(13)18/h2-7,25H,8-9H2,1H3
InChIKeySDQBTSOJRXKVMM-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.98
Rot. Bonds4

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

[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4765759) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4765759
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Name[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(COc3ccccc3Cl)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H14ClF3N2O4/c1-10-8-16(25,17(19,20)21)23(22-10)15(24)14-7-6-11(27-14)9-26-13-5-3-2-4-12(13)18/h2-7,25H,8-9H2,1H3
InChIKeySDQBTSOJRXKVMM-UHFFFAOYSA-N
XLogP3.98
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4765759) is [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(COc3ccccc3Cl)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is SDQBTSOJRXKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-10-8-16(25,17(19,20)21)23(22-10)15(24)14-7-6-11(27-14)9-26-13-5-3-2-4-12(13)18/h2-7,25H,8-9H2,1H3.
What are the key properties of [5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 402.76 g/mol, XLogP of 3.98, 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-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4765759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).