(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C17H19N5O3 — CID 167064907

IUPAC(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)N3C4CC[C@H]3CC(C(=O)O)C4)[nH]n2)ncn1
InChIInChI=1S/C17H19N5O3/c1-9-4-13(19-8-18-9)14-7-15(21-20-14)16(23)22-11-2-3-12(22)6-10(5-11)17(24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)/t10?,11-,12?/m0/s1
InChIKeyYMVLFFMKYOJRKZ-CXQJBGSLSA-N
MW341.37 g/mol
LogP1.64
Rot. Bonds3

About (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 167064907) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID167064907
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)N3C4CC[C@H]3CC(C(=O)O)C4)[nH]n2)ncn1
InChIInChI=1S/C17H19N5O3/c1-9-4-13(19-8-18-9)14-7-15(21-20-14)16(23)22-11-2-3-12(22)6-10(5-11)17(24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)/t10?,11-,12?/m0/s1
InChIKeyYMVLFFMKYOJRKZ-CXQJBGSLSA-N
XLogP1.64
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 167064907) is (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is Cc1cc(-c2cc(C(=O)N3C4CC[C@H]3CC(C(=O)O)C4)[nH]n2)ncn1.
What is the InChIKey of (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YMVLFFMKYOJRKZ-CXQJBGSLSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-9-4-13(19-8-18-9)14-7-15(21-20-14)16(23)22-11-2-3-12(22)6-10(5-11)17(24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)/t10?,11-,12?/m0/s1.
What are the key properties of (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 167064907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).