(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol

C14H22N2O5 — CID 134910074

IUPAC(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2c2ccn[nH]2)O1
InChIInChI=1S/C14H22N2O5/c1-13(2)18-7-9(19-13)10(17)12-11(8-5-6-15-16-8)20-14(3,4)21-12/h5-6,9-12,17H,7H2,1-4H3,(H,15,16)/t9-,10+,11+,12-/m1/s1
InChIKeyTYZAAVSGQNCPMA-NOOOWODRSA-N
MW298.34 g/mol
LogP1.11
Rot. Bonds3

About (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol

(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol (PubChem CID 134910074) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
PubChem CID134910074
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2c2ccn[nH]2)O1
InChIInChI=1S/C14H22N2O5/c1-13(2)18-7-9(19-13)10(17)12-11(8-5-6-15-16-8)20-14(3,4)21-12/h5-6,9-12,17H,7H2,1-4H3,(H,15,16)/t9-,10+,11+,12-/m1/s1
InChIKeyTYZAAVSGQNCPMA-NOOOWODRSA-N
XLogP1.11
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4S,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]-1H-pyrazole
CID 13808433
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
CID 134909973
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
CID 134909983
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(1H-pyrazol-5-yl)oxolane-3,4-diol
CID 10750516
5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole
CID 18336840
1-methoxy-1-(1H-pyrazol-5-yl)propan-2-ol
CID 67674860
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(1H-pyrazol-5-yl)oxane-3,4,5-triol
CID 68864620
5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole
CID 69827471
(2S,3R,4R,5R)-2-[4-(hydroxyamino)-1H-pyrazol-5-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 87984432
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 91200099
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate
CID 91455904
5-[(2R,5S)-5-methyloxolan-2-yl]-1H-pyrazole
CID 122522361

Frequently Asked Questions

What is the IUPAC name of (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol (CID 134910074) is (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol is CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2c2ccn[nH]2)O1.
What is the InChIKey of (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is TYZAAVSGQNCPMA-NOOOWODRSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2)18-7-9(19-13)10(17)12-11(8-5-6-15-16-8)20-14(3,4)21-12/h5-6,9-12,17H,7H2,1-4H3,(H,15,16)/t9-,10+,11+,12-/m1/s1.
What are the key properties of (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol?
(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 298.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 134910074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).