2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol

C12H19BrN2O2 — CID 167434054

IUPAC2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol
SMILESCC(CO)c1cc(Br)nn1CC1CCOCC1
InChIInChI=1S/C12H19BrN2O2/c1-9(8-16)11-6-12(13)14-15(11)7-10-2-4-17-5-3-10/h6,9-10,16H,2-5,7-8H2,1H3
InChIKeyFZQKNALNDYLUMT-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.17
Rot. Bonds4

About 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol

2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol (PubChem CID 167434054) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol
PubChem CID167434054
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol
SMILESCC(CO)c1cc(Br)nn1CC1CCOCC1
InChIInChI=1S/C12H19BrN2O2/c1-9(8-16)11-6-12(13)14-15(11)7-10-2-4-17-5-3-10/h6,9-10,16H,2-5,7-8H2,1H3
InChIKeyFZQKNALNDYLUMT-UHFFFAOYSA-N
XLogP2.17
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol?
The IUPAC name of 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol (CID 167434054) is 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol.
What is the SMILES notation for 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol?
The canonical SMILES for 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol is CC(CO)c1cc(Br)nn1CC1CCOCC1.
What is the InChIKey of 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol?
The InChIKey is FZQKNALNDYLUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-9(8-16)11-6-12(13)14-15(11)7-10-2-4-17-5-3-10/h6,9-10,16H,2-5,7-8H2,1H3.
What are the key properties of 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol?
2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol has a molecular weight of 303.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(oxan-4-ylmethyl)pyrazol-5-yl]propan-1-ol is sourced from PubChem (CID 167434054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).