(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol

C12H17BrN4O — CID 164719068

IUPAC(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
SMILESCC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1
InChIInChI=1S/C12H17BrN4O/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13/h4,6-8,11,18H,5H2,1-3H3
InChIKeyFFXKOEVFQQHTFO-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.12
Rot. Bonds4

About (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol

(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol (PubChem CID 164719068) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
PubChem CID164719068
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
SMILESCC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1
InChIInChI=1S/C12H17BrN4O/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13/h4,6-8,11,18H,5H2,1-3H3
InChIKeyFFXKOEVFQQHTFO-UHFFFAOYSA-N
XLogP2.12
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?
The IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol (CID 164719068) is (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol.
What is the SMILES notation for (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?
The canonical SMILES for (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol is CC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1.
What is the InChIKey of (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?
The InChIKey is FFXKOEVFQQHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13/h4,6-8,11,18H,5H2,1-3H3.
What are the key properties of (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?
(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol has a molecular weight of 313.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 164719068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).