2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H28N4O3 — CID 56902239

IUPAC2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1CC2(CCNCC2)CC1C(=O)O
InChIInChI=1S/C18H28N4O3/c1-4-22-14(9-13(20-22)12(2)3)16(23)21-11-18(5-7-19-8-6-18)10-15(21)17(24)25/h9,12,15,19H,4-8,10-11H2,1-3H3,(H,24,25)
InChIKeyIQDXJSKEBWGMQJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.70
Rot. Bonds4

About 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56902239) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56902239
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1CC2(CCNCC2)CC1C(=O)O
InChIInChI=1S/C18H28N4O3/c1-4-22-14(9-13(20-22)12(2)3)16(23)21-11-18(5-7-19-8-6-18)10-15(21)17(24)25/h9,12,15,19H,4-8,10-11H2,1-3H3,(H,24,25)
InChIKeyIQDXJSKEBWGMQJ-UHFFFAOYSA-N
XLogP1.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56902239) is 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCn1nc(C(C)C)cc1C(=O)N1CC2(CCNCC2)CC1C(=O)O.
What is the InChIKey of 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IQDXJSKEBWGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-22-14(9-13(20-22)12(2)3)16(23)21-11-18(5-7-19-8-6-18)10-15(21)17(24)25/h9,12,15,19H,4-8,10-11H2,1-3H3,(H,24,25).
What are the key properties of 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56902239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).