(1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol

C9H16N2O2 — CID 118203027

IUPAC(1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol
SMILESCC(C)C[C@H](O)[C@H](O)c1cn[nH]c1
InChIInChI=1S/C9H16N2O2/c1-6(2)3-8(12)9(13)7-4-10-11-5-7/h4-6,8-9,12-13H,3H2,1-2H3,(H,10,11)/t8-,9+/m0/s1
InChIKeyQAZDJXHAMIPDKX-DTWKUNHWSA-N
MW184.24 g/mol
LogP0.85
Rot. Bonds4

About (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol

(1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol (PubChem CID 118203027) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol
PubChem CID118203027
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol
SMILESCC(C)C[C@H](O)[C@H](O)c1cn[nH]c1
InChIInChI=1S/C9H16N2O2/c1-6(2)3-8(12)9(13)7-4-10-11-5-7/h4-6,8-9,12-13H,3H2,1-2H3,(H,10,11)/t8-,9+/m0/s1
InChIKeyQAZDJXHAMIPDKX-DTWKUNHWSA-N
XLogP0.85
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol?
The IUPAC name of (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol (CID 118203027) is (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol.
What is the SMILES notation for (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol?
The canonical SMILES for (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol is CC(C)C[C@H](O)[C@H](O)c1cn[nH]c1.
What is the InChIKey of (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol?
The InChIKey is QAZDJXHAMIPDKX-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(2)3-8(12)9(13)7-4-10-11-5-7/h4-6,8-9,12-13H,3H2,1-2H3,(H,10,11)/t8-,9+/m0/s1.
What are the key properties of (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol?
(1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol has a molecular weight of 184.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-methyl-1-(1H-pyrazol-4-yl)pentane-1,2-diol is sourced from PubChem (CID 118203027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).