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

C14H17F3N2O3 — CID 4258900

IUPAC[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(CC(C)C)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C14H17F3N2O3/c1-8(2)6-10-7-13(21,14(15,16)17)19(18-10)12(20)11-5-4-9(3)22-11/h4-5,8,21H,6-7H2,1-3H3
InChIKeyGCBFENZUJLLWSP-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.09
Rot. Bonds3

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

[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 4258900) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID4258900
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(CC(C)C)CC2(O)C(F)(F)F)o1
InChIInChI=1S/C14H17F3N2O3/c1-8(2)6-10-7-13(21,14(15,16)17)19(18-10)12(20)11-5-4-9(3)22-11/h4-5,8,21H,6-7H2,1-3H3
InChIKeyGCBFENZUJLLWSP-UHFFFAOYSA-N
XLogP3.09
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147093
[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-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 4151262
3-(3-methoxyphenyl)-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916647
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147040
furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3148327
2-Furanyl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 3148328
furan-2-yl-[3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 3152056
3-methyl-1-(5-methyl-2-furoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884786
furan-2-yl-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147055
[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147059
1-(5-Methylfuran-2-carbonyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3147344

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (CID 4258900) is [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2N=C(CC(C)C)CC2(O)C(F)(F)F)o1.
What is the InChIKey of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is GCBFENZUJLLWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(2)6-10-7-13(21,14(15,16)17)19(18-10)12(20)11-5-4-9(3)22-11/h4-5,8,21H,6-7H2,1-3H3.
What are the key properties of [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 318.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 4258900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).