1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid

C17H20N4O2 — CID 146392240

IUPAC1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3(CC3)C2)ccc1Cn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C17H20N4O2/c1-11-13(7-21-8-14(16(22)23)12(2)19-21)3-4-15(18-11)20-9-17(10-20)5-6-17/h3-4,8H,5-7,9-10H2,1-2H3,(H,22,23)
InChIKeyXOBHPBJLVZAGNA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.24
Rot. Bonds4

About 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid

1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 146392240) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID146392240
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3(CC3)C2)ccc1Cn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C17H20N4O2/c1-11-13(7-21-8-14(16(22)23)12(2)19-21)3-4-15(18-11)20-9-17(10-20)5-6-17/h3-4,8H,5-7,9-10H2,1-2H3,(H,22,23)
InChIKeyXOBHPBJLVZAGNA-UHFFFAOYSA-N
XLogP2.24
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

2-(5-p-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 76901247
6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid
CID 2763614
2-(5-phenyl-1H-pyrazol-1-yl)isonicotinic acid
CID 86725498
1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 16787723
3-Methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 9551715
2-(5-m-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 76901426
2-(5-methyl-1H-pyrazol-1-yl)isonicotinic acid
CID 84777128
2-[4-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725666
2-{5-[4-(dimethylamino)phenyl]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90204242
2-(5-methyl-4-phenyl-1H-pyrazol-1-yl)isonicotinic acid
CID 90204980
2-(3-methyl-5-p-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 90205021
2-(5-butyl-1H-pyrazol-1-yl)isonicotinic acid
CID 90205218

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid (CID 146392240) is 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid is Cc1nc(N2CC3(CC3)C2)ccc1Cn1cc(C(=O)O)c(C)n1.
What is the InChIKey of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is XOBHPBJLVZAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-13(7-21-8-14(16(22)23)12(2)19-21)3-4-15(18-11)20-9-17(10-20)5-6-17/h3-4,8H,5-7,9-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid?
1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 146392240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).