3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide

C12H17N3O6 — CID 137200656

IUPAC3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2c1n[nH]c(C(N)=O)c1O
InChIInChI=1S/C12H17N3O6/c1-12(2)20-8-4(3-16)19-9(10(8)21-12)5-7(17)6(11(13)18)15-14-5/h4,8-10,16-17H,3H2,1-2H3,(H2,13,18)(H,14,15)/t4-,8-,9+,10-/m1/s1
InChIKeyXAFVTXQIOXNIIL-KSARGPATSA-N
MW299.28 g/mol
LogP-0.83
Rot. Bonds3

About 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide

3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide (PubChem CID 137200656) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
PubChem CID137200656
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2c1n[nH]c(C(N)=O)c1O
InChIInChI=1S/C12H17N3O6/c1-12(2)20-8-4(3-16)19-9(10(8)21-12)5-7(17)6(11(13)18)15-14-5/h4,8-10,16-17H,3H2,1-2H3,(H2,13,18)(H,14,15)/t4-,8-,9+,10-/m1/s1
InChIKeyXAFVTXQIOXNIIL-KSARGPATSA-N
XLogP-0.83
TPSA139.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

Pyrazofurin
CID 135413551
(1s)-1,4-Anhydro-1-(5-Carbamoyl-4-Hydroxy-1h-Pyrazol-3-Yl)-5-O-Phosphono-D-Ribitol
CID 135566518
Pyrozofurin
CID 135447984
[(2R,3R,4S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136209417
3-[(7R,7aR)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
CID 136209418
5'-Deoxypyrazofurin
CID 135459767
Pyrazomycin B
CID 135409941
[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 136246391
3-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
CID 135976433
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxy-1H-pyrazole-5-carboxamide
CID 136491915
Pyrazofurin, >=98% (HPLC)
CID 136153629
5-Amino-3-ribofuranosylpyrazolo(3,4-e)(1,3)oxazine-7-one
CID 135625263

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide (CID 137200656) is 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2c1n[nH]c(C(N)=O)c1O.
What is the InChIKey of 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide?
The InChIKey is XAFVTXQIOXNIIL-KSARGPATSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-12(2)20-8-4(3-16)19-9(10(8)21-12)5-7(17)6(11(13)18)15-14-5/h4,8-10,16-17H,3H2,1-2H3,(H2,13,18)(H,14,15)/t4-,8-,9+,10-/m1/s1.
What are the key properties of 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide?
3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide has a molecular weight of 299.28 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 137200656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).