[3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol

C17H11BrClF3N2O — CID 66610255

IUPAC[3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol
SMILESCn1nc(Br)c(C(O)c2ccc(F)cc2Cl)c1-c1c(F)cccc1F
InChIInChI=1S/C17H11BrClF3N2O/c1-24-15(13-11(21)3-2-4-12(13)22)14(17(18)23-24)16(25)9-6-5-8(20)7-10(9)19/h2-7,16,25H,1H3
InChIKeyPEMFTUFHCGCZIV-UHFFFAOYSA-N
MW431.64 g/mol
LogP5.00
Rot. Bonds3

About [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol

[3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol (PubChem CID 66610255) has the molecular formula C17H11BrClF3N2O and a molecular weight of 431.64 g/mol. Its IUPAC name is [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol.

Molecular Properties

Compound Name[3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol
PubChem CID66610255
Molecular FormulaC17H11BrClF3N2O
Molecular Weight431.64 g/mol
Exact Mass429.97
IUPAC Name[3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol
SMILESCn1nc(Br)c(C(O)c2ccc(F)cc2Cl)c1-c1c(F)cccc1F
InChIInChI=1S/C17H11BrClF3N2O/c1-24-15(13-11(21)3-2-4-12(13)22)14(17(18)23-24)16(25)9-6-5-8(20)7-10(9)19/h2-7,16,25H,1H3
InChIKeyPEMFTUFHCGCZIV-UHFFFAOYSA-N
XLogP5.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol?
The IUPAC name of [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol (CID 66610255) is [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol.
What is the SMILES notation for [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol?
The canonical SMILES for [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol is Cn1nc(Br)c(C(O)c2ccc(F)cc2Cl)c1-c1c(F)cccc1F.
What is the InChIKey of [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol?
The InChIKey is PEMFTUFHCGCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O/c1-24-15(13-11(21)3-2-4-12(13)22)14(17(18)23-24)16(25)9-6-5-8(20)7-10(9)19/h2-7,16,25H,1H3.
What are the key properties of [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol?
[3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol has a molecular weight of 431.64 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-(2-chloro-4-fluorophenyl)methanol is sourced from PubChem (CID 66610255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).