2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone

C17H29N5O — CID 56742112

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C17H29N5O/c1-13-15(14(2)19-18-13)11-16(23)22-7-5-17(6-8-22)12-20(3)9-10-21(17)4/h5-12H2,1-4H3,(H,18,19)
InChIKeyRHQFYIWQCHFTSH-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.81
Rot. Bonds2

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone (PubChem CID 56742112) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
PubChem CID56742112
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C17H29N5O/c1-13-15(14(2)19-18-13)11-16(23)22-7-5-17(6-8-22)12-20(3)9-10-21(17)4/h5-12H2,1-4H3,(H,18,19)
InChIKeyRHQFYIWQCHFTSH-UHFFFAOYSA-N
XLogP0.81
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone (CID 56742112) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)CN(C)CCN2C.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The InChIKey is RHQFYIWQCHFTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13-15(14(2)19-18-13)11-16(23)22-7-5-17(6-8-22)12-20(3)9-10-21(17)4/h5-12H2,1-4H3,(H,18,19).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone has a molecular weight of 319.45 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone is sourced from PubChem (CID 56742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).