(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol

C14H17BrF2N4O2 — CID 178128959

IUPAC(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(OC2CC(F)(F)C2)n1
InChIInChI=1S/C14H17BrF2N4O2/c1-3-21-7-10(11(22)9-6-20(2)18-12(9)15)13(19-21)23-8-4-14(16,17)5-8/h6-8,11,22H,3-5H2,1-2H3
InChIKeyVDROHZAIXWWCMS-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.66
Rot. Bonds5

About (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol

(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol (PubChem CID 178128959) has the molecular formula C14H17BrF2N4O2 and a molecular weight of 391.22 g/mol. Its IUPAC name is (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol
PubChem CID178128959
Molecular FormulaC14H17BrF2N4O2
Molecular Weight391.22 g/mol
Exact Mass390.05
IUPAC Name(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(OC2CC(F)(F)C2)n1
InChIInChI=1S/C14H17BrF2N4O2/c1-3-21-7-10(11(22)9-6-20(2)18-12(9)15)13(19-21)23-8-4-14(16,17)5-8/h6-8,11,22H,3-5H2,1-2H3
InChIKeyVDROHZAIXWWCMS-UHFFFAOYSA-N
XLogP2.66
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol?
The IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol (CID 178128959) is (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol.
What is the SMILES notation for (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol?
The canonical SMILES for (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol is CCn1cc(C(O)c2cn(C)nc2Br)c(OC2CC(F)(F)C2)n1.
What is the InChIKey of (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol?
The InChIKey is VDROHZAIXWWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N4O2/c1-3-21-7-10(11(22)9-6-20(2)18-12(9)15)13(19-21)23-8-4-14(16,17)5-8/h6-8,11,22H,3-5H2,1-2H3.
What are the key properties of (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol?
(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol has a molecular weight of 391.22 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol is sourced from PubChem (CID 178128959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).