(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol

C13H19BrN4O — CID 164719345

IUPAC(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(C(C)C)n1
InChIInChI=1S/C13H19BrN4O/c1-5-18-7-9(11(15-18)8(2)3)12(19)10-6-17(4)16-13(10)14/h6-8,12,19H,5H2,1-4H3
InChIKeyHIHMHTMEARAOJK-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.60
Rot. Bonds4

About (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol

(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol (PubChem CID 164719345) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol
PubChem CID164719345
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(C(C)C)n1
InChIInChI=1S/C13H19BrN4O/c1-5-18-7-9(11(15-18)8(2)3)12(19)10-6-17(4)16-13(10)14/h6-8,12,19H,5H2,1-4H3
InChIKeyHIHMHTMEARAOJK-UHFFFAOYSA-N
XLogP2.60
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.60
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-ethyl-3-propan-2-ylpyrazol-4-yl)methanol?
The IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol (CID 164719345) is (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol?
The canonical SMILES for (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2Br)c(C(C)C)n1.
What is the InChIKey of (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol?
The InChIKey is HIHMHTMEARAOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-5-18-7-9(11(15-18)8(2)3)12(19)10-6-17(4)16-13(10)14/h6-8,12,19H,5H2,1-4H3.
What are the key properties of (3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol?
(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol has a molecular weight of 327.23 g/mol, XLogP of 2.60, 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-ethyl-3-propan-2-ylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).