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

C17H14ClF3N2O4 — CID 17023625

IUPAC[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3N=CCC3(O)C(F)(F)F)o2)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O4/c1-10-8-11(2-4-13(10)18)26-9-12-3-5-14(27-12)15(24)23-16(25,6-7-22-23)17(19,20)21/h2-5,7-8,25H,6,9H2,1H3
InChIKeySEOWDNKQWJCNNS-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.90
Rot. Bonds4

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

[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 17023625) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID17023625
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Name[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3N=CCC3(O)C(F)(F)F)o2)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O4/c1-10-8-11(2-4-13(10)18)26-9-12-3-5-14(27-12)15(24)23-16(25,6-7-22-23)17(19,20)21/h2-5,7-8,25H,6,9H2,1H3
InChIKeySEOWDNKQWJCNNS-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40646629
[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
5-[(4-chloro-3-methylphenoxy)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 4605258
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-hydroxyethyl)furan-2-carboxamide
CID 19416994
N-(4-acetylphenyl)-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19416966
4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
N-(3,4-dichlorophenyl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450784
4-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]benzoate
CID 4050771
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-chloro-3-pyridinyl)furan-2-carboxamide
CID 1084332
5-[(4-chloro-3-methylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19417001
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417154

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 17023625) is [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3N=CCC3(O)C(F)(F)F)o2)ccc1Cl.
What is the InChIKey of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is SEOWDNKQWJCNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-10-8-11(2-4-13(10)18)26-9-12-3-5-14(27-12)15(24)23-16(25,6-7-22-23)17(19,20)21/h2-5,7-8,25H,6,9H2,1H3.
What are the key properties of [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 402.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 17023625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).