[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone

C16H12F4N2O2 — CID 40729524

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C16H12F4N2O2/c17-13(18)12-8-16(24,15(19)20)22(21-12)14(23)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13,15,24H,8H2/t16-/m1/s1
InChIKeyOJVUTQROFZBAML-MRXNPFEDSA-N
MW340.28 g/mol
LogP3.26
Rot. Bonds3

About [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone (PubChem CID 40729524) has the molecular formula C16H12F4N2O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
PubChem CID40729524
Molecular FormulaC16H12F4N2O2
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C16H12F4N2O2/c17-13(18)12-8-16(24,15(19)20)22(21-12)14(23)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13,15,24H,8H2/t16-/m1/s1
InChIKeyOJVUTQROFZBAML-MRXNPFEDSA-N
XLogP3.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4657057
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone
CID 3450418
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 4773529
[(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
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-4-carboxylic acid
CID 119250762
(3-hydroxy-3-methylpyrrolidin-1-yl)-naphthalen-1-ylmethanone
CID 103726762
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
2,2-difluoro-2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]acetic acid
CID 138014409
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 108569250

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone (CID 40729524) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)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]-naphthalen-1-ylmethanone?
The InChIKey is OJVUTQROFZBAML-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12F4N2O2/c17-13(18)12-8-16(24,15(19)20)22(21-12)14(23)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13,15,24H,8H2/t16-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone?
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 340.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 40729524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).