(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol

C15H17BrF2N2O — CID 106941468

IUPAC(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
SMILESCn1cc(C(O)c2c(F)ccc(Br)c2F)c(C(C)(C)C)n1
InChIInChI=1S/C15H17BrF2N2O/c1-15(2,3)14-8(7-20(4)19-14)13(21)11-10(17)6-5-9(16)12(11)18/h5-7,13,21H,1-4H3
InChIKeyLSAIIOJXCHLSBT-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.84
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol

(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol (PubChem CID 106941468) has the molecular formula C15H17BrF2N2O and a molecular weight of 359.21 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
PubChem CID106941468
Molecular FormulaC15H17BrF2N2O
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
SMILESCn1cc(C(O)c2c(F)ccc(Br)c2F)c(C(C)(C)C)n1
InChIInChI=1S/C15H17BrF2N2O/c1-15(2,3)14-8(7-20(4)19-14)13(21)11-10(17)6-5-9(16)12(11)18/h5-7,13,21H,1-4H3
InChIKeyLSAIIOJXCHLSBT-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-fluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
CID 83091258
(3-tert-butyl-1-methylpyrazol-4-yl)-(2-fluorophenyl)methanol
CID 83090575
(3-tert-butyl-1-methylpyrazol-4-yl)-(2,5-dichlorophenyl)methanol
CID 83091560
(4-bromo-1-methylpyrazol-5-yl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol
CID 114638010
(3-tert-butyl-1-methylpyrazol-4-yl)-phenylmethanol
CID 83090018
(3-tert-butyl-1-methylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782248
(3-bromo-2,6-difluorophenyl)-(2-bromo-3-methylphenyl)methanol
CID 107985905
(3-tert-butyl-1-methylpyrazol-4-yl)-(5-chlorothiophen-2-yl)methanol
CID 83091647
(3-tert-butyl-1-methylpyrazol-4-yl)-(cyclohexen-1-yl)methanol
CID 106651526
(3-bromo-2,6-difluorophenyl)-(3-propan-2-ylimidazol-4-yl)methanol
CID 106941390
(3-bromo-2,6-difluorophenyl)-(3-chloro-2-methylphenyl)methanol
CID 107103554
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-chloro-6-fluorophenyl)ethanol
CID 83091917

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol (CID 106941468) is (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol is Cn1cc(C(O)c2c(F)ccc(Br)c2F)c(C(C)(C)C)n1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol?
The InChIKey is LSAIIOJXCHLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2O/c1-15(2,3)14-8(7-20(4)19-14)13(21)11-10(17)6-5-9(16)12(11)18/h5-7,13,21H,1-4H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol?
(3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol has a molecular weight of 359.21 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(3-tert-butyl-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 106941468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).