2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H28N4O3 — CID 72869050

IUPAC2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1cc(C(=O)N2CCC3(CC2)CC(C(=O)O)N(C)C3)n(C)n1
InChIInChI=1S/C18H28N4O3/c1-4-5-13-10-14(21(3)19-13)16(23)22-8-6-18(7-9-22)11-15(17(24)25)20(2)12-18/h10,15H,4-9,11-12H2,1-3H3,(H,24,25)
InChIKeyPBLDVEPXYQTYBX-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.38
Rot. Bonds4

About 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72869050) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72869050
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1cc(C(=O)N2CCC3(CC2)CC(C(=O)O)N(C)C3)n(C)n1
InChIInChI=1S/C18H28N4O3/c1-4-5-13-10-14(21(3)19-13)16(23)22-8-6-18(7-9-22)11-15(17(24)25)20(2)12-18/h10,15H,4-9,11-12H2,1-3H3,(H,24,25)
InChIKeyPBLDVEPXYQTYBX-UHFFFAOYSA-N
XLogP1.38
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72869050) is 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCc1cc(C(=O)N2CCC3(CC2)CC(C(=O)O)N(C)C3)n(C)n1.
What is the InChIKey of 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PBLDVEPXYQTYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-5-13-10-14(21(3)19-13)16(23)22-8-6-18(7-9-22)11-15(17(24)25)20(2)12-18/h10,15H,4-9,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(1-methyl-3-propylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72869050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).