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

C15H16F4N2O5 — CID 40619085

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1OC
InChIInChI=1S/C15H16F4N2O5/c1-24-9-5-11(26-3)10(25-2)4-7(9)13(22)21-15(23,14(18)19)6-8(20-21)12(16)17/h4-5,12,14,23H,6H2,1-3H3/t15-/m1/s1
InChIKeyKWJCNDQNLNQJBI-OAHLLOKOSA-N
MW380.29 g/mol
LogP2.13
Rot. Bonds6

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

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 40619085) has the molecular formula C15H16F4N2O5 and a molecular weight of 380.29 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID40619085
Molecular FormulaC15H16F4N2O5
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1OC
InChIInChI=1S/C15H16F4N2O5/c1-24-9-5-11(26-3)10(25-2)4-7(9)13(22)21-15(23,14(18)19)6-8(20-21)12(16)17/h4-5,12,14,23H,6H2,1-3H3/t15-/m1/s1
InChIKeyKWJCNDQNLNQJBI-OAHLLOKOSA-N
XLogP2.13
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 5205838
[(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]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737853
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
CID 998866
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
CID 40737946
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 17021269
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 29095016
4-hydroxy-1-(2,4,5-trimethoxybenzoyl)piperidine-4-carboxylic acid
CID 119251705
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5155659
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2,4,5-trimethoxyphenyl)methanone
CID 17250139
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 27232905

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 40619085) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1OC.
What is the InChIKey of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is KWJCNDQNLNQJBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16F4N2O5/c1-24-9-5-11(26-3)10(25-2)4-7(9)13(22)21-15(23,14(18)19)6-8(20-21)12(16)17/h4-5,12,14,23H,6H2,1-3H3/t15-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 380.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 40619085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).