2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

C18H28N4O3 — CID 72863541

IUPAC2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1[nH]nc(CCC(=O)N2CCC3(CCCN(CCO)C3=O)C2)c1C
InChIInChI=1S/C18H28N4O3/c1-13-14(2)19-20-15(13)4-5-16(24)22-9-7-18(12-22)6-3-8-21(10-11-23)17(18)25/h23H,3-12H2,1-2H3,(H,19,20)
InChIKeyNHGMXCFZGSJTCU-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.79
Rot. Bonds5

About 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72863541) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72863541
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1[nH]nc(CCC(=O)N2CCC3(CCCN(CCO)C3=O)C2)c1C
InChIInChI=1S/C18H28N4O3/c1-13-14(2)19-20-15(13)4-5-16(24)22-9-7-18(12-22)6-3-8-21(10-11-23)17(18)25/h23H,3-12H2,1-2H3,(H,19,20)
InChIKeyNHGMXCFZGSJTCU-UHFFFAOYSA-N
XLogP0.79
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 72863541) is 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one is Cc1[nH]nc(CCC(=O)N2CCC3(CCCN(CCO)C3=O)C2)c1C.
What is the InChIKey of 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is NHGMXCFZGSJTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-14(2)19-20-15(13)4-5-16(24)22-9-7-18(12-22)6-3-8-21(10-11-23)17(18)25/h23H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 348.45 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72863541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).