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

C16H14F4N4O3 — CID 4773529

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)[nH]n2)cc1
InChIInChI=1S/C16H14F4N4O3/c1-27-9-4-2-8(3-5-9)10-6-11(22-21-10)14(25)24-16(26,15(19)20)7-12(23-24)13(17)18/h2-6,13,15,26H,7H2,1H3,(H,21,22)
InChIKeyBDBJWIJLOZFIPN-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.51
Rot. Bonds5

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 4773529) has the molecular formula C16H14F4N4O3 and a molecular weight of 386.31 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID4773529
Molecular FormulaC16H14F4N4O3
Molecular Weight386.31 g/mol
Exact Mass386.10
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)[nH]n2)cc1
InChIInChI=1S/C16H14F4N4O3/c1-27-9-4-2-8(3-5-9)10-6-11(22-21-10)14(25)24-16(26,15(19)20)7-12(23-24)13(17)18/h2-6,13,15,26H,7H2,1H3,(H,21,22)
InChIKeyBDBJWIJLOZFIPN-UHFFFAOYSA-N
XLogP2.51
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 4773529) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)[nH]n2)cc1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is BDBJWIJLOZFIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O3/c1-27-9-4-2-8(3-5-9)10-6-11(22-21-10)14(25)24-16(26,15(19)20)7-12(23-24)13(17)18/h2-6,13,15,26H,7H2,1H3,(H,21,22).
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 386.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 4773529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).