(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol

C10H18N2O2 — CID 129418616

IUPAC(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol
SMILESCCCCn1ccc([C@@H](O)CCO)n1
InChIInChI=1S/C10H18N2O2/c1-2-3-6-12-7-4-9(11-12)10(14)5-8-13/h4,7,10,13-14H,2-3,5-6,8H2,1H3/t10-/m0/s1
InChIKeyRQEXTXYAGWABII-JTQLQIEISA-N
MW198.27 g/mol
LogP1.10
Rot. Bonds6

About (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol

(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol (PubChem CID 129418616) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol
PubChem CID129418616
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol
SMILESCCCCn1ccc([C@@H](O)CCO)n1
InChIInChI=1S/C10H18N2O2/c1-2-3-6-12-7-4-9(11-12)10(14)5-8-13/h4,7,10,13-14H,2-3,5-6,8H2,1H3/t10-/m0/s1
InChIKeyRQEXTXYAGWABII-JTQLQIEISA-N
XLogP1.10
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(1-ethylpyrazol-3-yl)propane-1,3-diol
CID 129418649
1-[1-(3-methoxypropyl)pyrazol-3-yl]propane-1,3-diol
CID 119055086
(1S)-1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]propane-1,3-diol
CID 129418491
1-hexyl-3-propan-2-ylpyrazole
CID 122705458
(1R)-1-[1-(cyclobutylmethyl)pyrazol-3-yl]propane-1,3-diol
CID 129433335
3-(3-propylpyrazol-1-yl)propan-1-ol
CID 90288358
3-bromo-1-butylpyrazole
CID 90102192
1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
CID 178017881
1-(3-phenylpropyl)-3-propan-2-ylpyrazole
CID 66014343
3-butyl-1-propylpyrazole
CID 90936272
2,6-bis(1-butylpyrazol-3-yl)pyridine
CID 102040151
2-butan-2-ylsulfanyl-1-(1-methylpyrazol-3-yl)ethanol
CID 103130607

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?
The IUPAC name of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol (CID 129418616) is (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol.
What is the SMILES notation for (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?
The canonical SMILES for (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol is CCCCn1ccc([C@@H](O)CCO)n1.
What is the InChIKey of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?
The InChIKey is RQEXTXYAGWABII-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-6-12-7-4-9(11-12)10(14)5-8-13/h4,7,10,13-14H,2-3,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?
(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol has a molecular weight of 198.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol is sourced from PubChem (CID 129418616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).