[5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone

C15H18F2N2O2 — CID 2857673

IUPAC[5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone
SMILESCC(C)(C)C1(O)CC(C(F)F)=NN1C(=O)c1ccccc1
InChIInChI=1S/C15H18F2N2O2/c1-14(2,3)15(21)9-11(12(16)17)18-19(15)13(20)10-7-5-4-6-8-10/h4-8,12,21H,9H2,1-3H3
InChIKeyNKBRRWLNEYKVDP-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.89
Rot. Bonds2

About [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone

[5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 2857673) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID2857673
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone
SMILESCC(C)(C)C1(O)CC(C(F)F)=NN1C(=O)c1ccccc1
InChIInChI=1S/C15H18F2N2O2/c1-14(2,3)15(21)9-11(12(16)17)18-19(15)13(20)10-7-5-4-6-8-10/h4-8,12,21H,9H2,1-3H3
InChIKeyNKBRRWLNEYKVDP-UHFFFAOYSA-N
XLogP2.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
CID 2844994
(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
CID 2860099
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 2869252
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
5-[difluoro(trifluoromethoxy)methyl]-3-methyl-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 5055465
5-ethyl-1-(2-fluorobenzoyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 4415958
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2869295
3-butyl-1-(3-chlorobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3123724
AC1Mepnb
CID 2859117
1-(3-chlorobenzoyl)-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869338
4-Chlorophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 3110645
5-tert-butyl-1-(4-phenylbutanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15998353

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone (CID 2857673) is [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone is CC(C)(C)C1(O)CC(C(F)F)=NN1C(=O)c1ccccc1.
What is the InChIKey of [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is NKBRRWLNEYKVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-14(2,3)15(21)9-11(12(16)17)18-19(15)13(20)10-7-5-4-6-8-10/h4-8,12,21H,9H2,1-3H3.
What are the key properties of [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
[5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 296.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2857673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).