1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide

C17H17N3O5 — CID 24754989

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide
SMILESNC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1
InChIInChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)8-20(19-13)17-15(23)14(22)12(9-21)25-17/h1-5,8,12,14-15,17,21-23H,9H2,(H2,18,24)/t12-,14-,15-,17-/m1/s1
InChIKeyIXSVQAIOCGFUJM-DNNBLBMLSA-N
MW343.34 g/mol
LogP-1.01
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide (PubChem CID 24754989) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide
PubChem CID24754989
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide
SMILESNC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1
InChIInChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)8-20(19-13)17-15(23)14(22)12(9-21)25-17/h1-5,8,12,14-15,17,21-23H,9H2,(H2,18,24)/t12-,14-,15-,17-/m1/s1
InChIKeyIXSVQAIOCGFUJM-DNNBLBMLSA-N
XLogP-1.01
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 24754990
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)-1,2,4-triazole-3-carboxamide
CID 25224201
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
CID 46876966
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxamide
CID 59330607
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide (CID 24754989) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide is NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide?
The InChIKey is IXSVQAIOCGFUJM-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)8-20(19-13)17-15(23)14(22)12(9-21)25-17/h1-5,8,12,14-15,17,21-23H,9H2,(H2,18,24)/t12-,14-,15-,17-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide has a molecular weight of 343.34 g/mol, XLogP of -1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide is sourced from PubChem (CID 24754989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).