[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone

C23H18F4N2O3 — CID 998866

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
SMILESO=C(c1ccc(COc2ccc3ccccc3c2)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C23H18F4N2O3/c24-20(25)19-12-23(31,22(26)27)29(28-19)21(30)16-7-5-14(6-8-16)13-32-18-10-9-15-3-1-2-4-17(15)11-18/h1-11,20,22,31H,12-13H2/t23-/m1/s1
InChIKeyNIGKWZRVYJMGDG-HSZRJFAPSA-N
MW446.40 g/mol
LogP4.84
Rot. Bonds6

About [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone (PubChem CID 998866) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
PubChem CID998866
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
SMILESO=C(c1ccc(COc2ccc3ccccc3c2)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C23H18F4N2O3/c24-20(25)19-12-23(31,22(26)27)29(28-19)21(30)16-7-5-14(6-8-16)13-32-18-10-9-15-3-1-2-4-17(15)11-18/h1-11,20,22,31H,12-13H2/t23-/m1/s1
InChIKeyNIGKWZRVYJMGDG-HSZRJFAPSA-N
XLogP4.84
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[(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]-(3,4-dimethylphenyl)methanone
CID 4142117
[(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]-pyridin-2-ylmethanone
CID 4657057
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 842848
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
[(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]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 4773529
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,4-diethoxyphenyl)ethanone
CID 4061425

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone (CID 998866) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone is O=C(c1ccc(COc2ccc3ccccc3c2)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F.
What is the InChIKey of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone?
The InChIKey is NIGKWZRVYJMGDG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c24-20(25)19-12-23(31,22(26)27)29(28-19)21(30)16-7-5-14(6-8-16)13-32-18-10-9-15-3-1-2-4-17(15)11-18/h1-11,20,22,31H,12-13H2/t23-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone?
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone has a molecular weight of 446.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone is sourced from PubChem (CID 998866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).