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

C13H12BrClF2N2O — CID 107538287

IUPAC(2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
SMILESCC(C)n1ncc(Cl)c1C(O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H12BrClF2N2O/c1-6(2)19-12(8(15)5-18-19)13(20)7-3-4-9(16)11(17)10(7)14/h3-6,13,20H,1-2H3
InChIKeyMWMAGPYSVHUNTF-UHFFFAOYSA-N
MW365.61 g/mol
LogP4.24
Rot. Bonds3

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

(2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol (PubChem CID 107538287) has the molecular formula C13H12BrClF2N2O and a molecular weight of 365.61 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
PubChem CID107538287
Molecular FormulaC13H12BrClF2N2O
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC Name(2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
SMILESCC(C)n1ncc(Cl)c1C(O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H12BrClF2N2O/c1-6(2)19-12(8(15)5-18-19)13(20)7-3-4-9(16)11(17)10(7)14/h3-6,13,20H,1-2H3
InChIKeyMWMAGPYSVHUNTF-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 107538311
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-difluorophenyl)methanol
CID 114634816
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methanol
CID 114635272
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-dimethylphenyl)methanol
CID 114634928
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-chloro-4-fluorophenyl)methanol
CID 114643499
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methanol
CID 115835323
(5-bromofuran-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
CID 114634295
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-difluorophenyl)methanol
CID 114643216
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dimethylphenyl)methanol
CID 114634943
(4-chloro-2-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114643601
[(2-bromo-3-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105336794
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-methoxyphenyl)methanol
CID 115835375

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol (CID 107538287) is (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol is CC(C)n1ncc(Cl)c1C(O)c1ccc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
The InChIKey is MWMAGPYSVHUNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF2N2O/c1-6(2)19-12(8(15)5-18-19)13(20)7-3-4-9(16)11(17)10(7)14/h3-6,13,20H,1-2H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol?
(2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol has a molecular weight of 365.61 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol is sourced from PubChem (CID 107538287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).