1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C16H18N4O3 — CID 129097296

IUPAC1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1
InChIInChI=1S/C16H18N4O3/c21-9-14-12-7-19(8-13(12)14)15-2-1-10(3-17-15)5-20-6-11(4-18-20)16(22)23/h1-4,6,12-14,21H,5,7-9H2,(H,22,23)/t12-,13+,14?
InChIKeyTWXCWZKQYPXYGQ-PBWFPOADSA-N
MW314.35 g/mol
LogP0.70
Rot. Bonds5

About 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 129097296) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID129097296
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1
InChIInChI=1S/C16H18N4O3/c21-9-14-12-7-19(8-13(12)14)15-2-1-10(3-17-15)5-20-6-11(4-18-20)16(22)23/h1-4,6,12-14,21H,5,7-9H2,(H,22,23)/t12-,13+,14?
InChIKeyTWXCWZKQYPXYGQ-PBWFPOADSA-N
XLogP0.70
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 129097296) is 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1.
What is the InChIKey of 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is TWXCWZKQYPXYGQ-PBWFPOADSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-9-14-12-7-19(8-13(12)14)15-2-1-10(3-17-15)5-20-6-11(4-18-20)16(22)23/h1-4,6,12-14,21H,5,7-9H2,(H,22,23)/t12-,13+,14?.
What are the key properties of 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129097296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).