[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone

C14H14F4N2O3 — CID 40607206

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c1
InChIInChI=1S/C14H14F4N2O3/c1-2-23-9-5-3-4-8(6-9)12(21)20-14(22,13(17)18)7-10(19-20)11(15)16/h3-6,11,13,22H,2,7H2,1H3/t14-/m0/s1
InChIKeyKAWVZWJWZJFICX-AWEZNQCLSA-N
MW334.27 g/mol
LogP2.51
Rot. Bonds5

About [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone (PubChem CID 40607206) has the molecular formula C14H14F4N2O3 and a molecular weight of 334.27 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone
PubChem CID40607206
Molecular FormulaC14H14F4N2O3
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c1
InChIInChI=1S/C14H14F4N2O3/c1-2-23-9-5-3-4-8(6-9)12(21)20-14(22,13(17)18)7-10(19-20)11(15)16/h3-6,11,13,22H,2,7H2,1H3/t14-/m0/s1
InChIKeyKAWVZWJWZJFICX-AWEZNQCLSA-N
XLogP2.51
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4766044
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
CID 4766137
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
CID 40729524
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
CID 28964118
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4657057
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 842848
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 4773529

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone (CID 40607206) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone is CCOc1cccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c1.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is KAWVZWJWZJFICX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14F4N2O3/c1-2-23-9-5-3-4-8(6-9)12(21)20-14(22,13(17)18)7-10(19-20)11(15)16/h3-6,11,13,22H,2,7H2,1H3/t14-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 334.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 40607206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).