2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol

C8H14N2O2 — CID 79450253

IUPAC2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
SMILESCn1cc(CC(CO)CO)cn1
InChIInChI=1S/C8H14N2O2/c1-10-4-7(3-9-10)2-8(5-11)6-12/h3-4,8,11-12H,2,5-6H2,1H3
InChIKeyPELOWAXIRDZOLM-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.44
Rot. Bonds4

About 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol

2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol (PubChem CID 79450253) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
PubChem CID79450253
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
SMILESCn1cc(CC(CO)CO)cn1
InChIInChI=1S/C8H14N2O2/c1-10-4-7(3-9-10)2-8(5-11)6-12/h3-4,8,11-12H,2,5-6H2,1H3
InChIKeyPELOWAXIRDZOLM-UHFFFAOYSA-N
XLogP-0.44
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 66057828
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002
2-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 62505722
3-(1-methylpyrazol-4-yl)-2-phenylpropan-1-ol
CID 66057746
2-(4-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 79436107
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
2-(4-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 79438146
1-cycloheptyl-2-(1-methylpyrazol-4-yl)ethanol
CID 65398921
2-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62505178
2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 115780286
1-methoxy-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62127498
N-(2-methylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 62516241

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol (CID 79450253) is 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol is Cn1cc(CC(CO)CO)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is PELOWAXIRDZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-10-4-7(3-9-10)2-8(5-11)6-12/h3-4,8,11-12H,2,5-6H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol?
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 170.21 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79450253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).