(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol

C14H15BrF2N2O2 — CID 107538311

IUPAC(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
SMILESCOc1cnn(C(C)C)c1C(O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H15BrF2N2O2/c1-7(2)19-13(10(21-3)6-18-19)14(20)8-4-5-9(16)12(17)11(8)15/h4-7,14,20H,1-3H3
InChIKeyOEEBWLBKWUMKHG-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.60
Rot. Bonds4

About (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol

(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol (PubChem CID 107538311) has the molecular formula C14H15BrF2N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
PubChem CID107538311
Molecular FormulaC14H15BrF2N2O2
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
SMILESCOc1cnn(C(C)C)c1C(O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H15BrF2N2O2/c1-7(2)19-13(10(21-3)6-18-19)14(20)8-4-5-9(16)12(17)11(8)15/h4-7,14,20H,1-3H3
InChIKeyOEEBWLBKWUMKHG-UHFFFAOYSA-N
XLogP3.60
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
CID 107538287
(4-chloro-2-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114643601
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
CID 105048161
(2,6-dimethyl-3-pyridinyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 105130353
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-methoxyphenyl)methanol
CID 115835375
(3,5-dibromophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 107978713
(4-methoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114634045
(4-chloro-3-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114635288
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanol
CID 115835327
(2,6-dichlorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114634463
(2,6-difluoro-3-methylphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105048346
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-methoxy-4-pyridinyl)methanol
CID 105066445

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol (CID 107538311) is (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol is COc1cnn(C(C)C)c1C(O)c1ccc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol?
The InChIKey is OEEBWLBKWUMKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2/c1-7(2)19-13(10(21-3)6-18-19)14(20)8-4-5-9(16)12(17)11(8)15/h4-7,14,20H,1-3H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol?
(2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol has a molecular weight of 361.19 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol is sourced from PubChem (CID 107538311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).