2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone

C18H31N5O — CID 56754333

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCCN(C)C2(CCN(C)CC2)C1
InChIInChI=1S/C18H31N5O/c1-14-16(15(2)20-19-14)12-17(24)23-9-5-8-22(4)18(13-23)6-10-21(3)11-7-18/h5-13H2,1-4H3,(H,19,20)
InChIKeyBLVCTTWMDPSFLK-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.20
Rot. Bonds2

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone (PubChem CID 56754333) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
PubChem CID56754333
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCCN(C)C2(CCN(C)CC2)C1
InChIInChI=1S/C18H31N5O/c1-14-16(15(2)20-19-14)12-17(24)23-9-5-8-22(4)18(13-23)6-10-21(3)11-7-18/h5-13H2,1-4H3,(H,19,20)
InChIKeyBLVCTTWMDPSFLK-UHFFFAOYSA-N
XLogP1.20
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.20
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-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone (CID 56754333) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCCN(C)C2(CCN(C)CC2)C1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
The InChIKey is BLVCTTWMDPSFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14-16(15(2)20-19-14)12-17(24)23-9-5-8-22(4)18(13-23)6-10-21(3)11-7-18/h5-13H2,1-4H3,(H,19,20).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.20, 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-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone is sourced from PubChem (CID 56754333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).