9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H28N6O2 — CID 72849001

IUPAC9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1nccc1C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1
InChIInChI=1S/C21H28N6O2/c1-3-27-18(5-9-24-27)20(29)25-10-7-21(8-11-25)6-4-19(28)26(15-21)14-17-13-22-16(2)12-23-17/h5,9,12-13H,3-4,6-8,10-11,14-15H2,1-2H3
InChIKeyLAFQHWMAOVJJMV-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.05
Rot. Bonds4

About 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72849001) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72849001
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1nccc1C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1
InChIInChI=1S/C21H28N6O2/c1-3-27-18(5-9-24-27)20(29)25-10-7-21(8-11-25)6-4-19(28)26(15-21)14-17-13-22-16(2)12-23-17/h5,9,12-13H,3-4,6-8,10-11,14-15H2,1-2H3
InChIKeyLAFQHWMAOVJJMV-UHFFFAOYSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72849001) is 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCn1nccc1C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1.
What is the InChIKey of 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LAFQHWMAOVJJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-27-18(5-9-24-27)20(29)25-10-7-21(8-11-25)6-4-19(28)26(15-21)14-17-13-22-16(2)12-23-17/h5,9,12-13H,3-4,6-8,10-11,14-15H2,1-2H3.
What are the key properties of 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72849001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).