[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

C18H17BrF4N4O2 — CID 4639564

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)c(C)c1Br
InChIInChI=1S/C18H17BrF4N4O2/c1-9-14(19)10(2)26(24-9)8-11-3-5-12(6-4-11)16(28)27-18(29,17(22)23)7-13(25-27)15(20)21/h3-6,15,17,29H,7-8H2,1-2H3
InChIKeySYLPTOCNJWHFLP-UHFFFAOYSA-N
MW477.26 g/mol
LogP3.73
Rot. Bonds5

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 4639564) has the molecular formula C18H17BrF4N4O2 and a molecular weight of 477.26 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
PubChem CID4639564
Molecular FormulaC18H17BrF4N4O2
Molecular Weight477.26 g/mol
Exact Mass476.05
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)c(C)c1Br
InChIInChI=1S/C18H17BrF4N4O2/c1-9-14(19)10(2)26(24-9)8-11-3-5-12(6-4-11)16(28)27-18(29,17(22)23)7-13(25-27)15(20)21/h3-6,15,17,29H,7-8H2,1-2H3
InChIKeySYLPTOCNJWHFLP-UHFFFAOYSA-N
XLogP3.73
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
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]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (CID 4639564) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)c(C)c1Br.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is SYLPTOCNJWHFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF4N4O2/c1-9-14(19)10(2)26(24-9)8-11-3-5-12(6-4-11)16(28)27-18(29,17(22)23)7-13(25-27)15(20)21/h3-6,15,17,29H,7-8H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 477.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 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]-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 4639564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).