N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C13H19N3O2S — CID 71981864

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(NCC1(O)CCSC1)c1n[nH]c2c1CCCC2
InChIInChI=1S/C13H19N3O2S/c17-12(14-7-13(18)5-6-19-8-13)11-9-3-1-2-4-10(9)15-16-11/h18H,1-8H2,(H,14,17)(H,15,16)
InChIKeyVTANUIRKVAQJCK-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.89
Rot. Bonds3

About N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 71981864) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID71981864
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(NCC1(O)CCSC1)c1n[nH]c2c1CCCC2
InChIInChI=1S/C13H19N3O2S/c17-12(14-7-13(18)5-6-19-8-13)11-9-3-1-2-4-10(9)15-16-11/h18H,1-8H2,(H,14,17)(H,15,16)
InChIKeyVTANUIRKVAQJCK-UHFFFAOYSA-N
XLogP0.89
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 71981864) is N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(NCC1(O)CCSC1)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is VTANUIRKVAQJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-12(14-7-13(18)5-6-19-8-13)11-9-3-1-2-4-10(9)15-16-11/h18H,1-8H2,(H,14,17)(H,15,16).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 71981864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).