4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H31N5O2 — CID 72845994

IUPAC4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1nn(CCO)cc1CN1CCN(C)C2(CCC(=O)N(C)CC2)C1
InChIInChI=1S/C18H31N5O2/c1-15-16(13-23(19-15)10-11-24)12-22-9-8-21(3)18(14-22)5-4-17(25)20(2)7-6-18/h13,24H,4-12,14H2,1-3H3
InChIKeyWBPUBIRRMGUYJC-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.31
Rot. Bonds4

About 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72845994) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72845994
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1nn(CCO)cc1CN1CCN(C)C2(CCC(=O)N(C)CC2)C1
InChIInChI=1S/C18H31N5O2/c1-15-16(13-23(19-15)10-11-24)12-22-9-8-21(3)18(14-22)5-4-17(25)20(2)7-6-18/h13,24H,4-12,14H2,1-3H3
InChIKeyWBPUBIRRMGUYJC-UHFFFAOYSA-N
XLogP0.31
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70742987
(6R)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100905563
(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98805101
4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70775733
(6S)-4-(furan-3-ylmethyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97204877
4-[(4-tert-butylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759678
4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97123528
10-(2-hydroxyethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72866132
(6S)-1,10-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132062
(6S)-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136051
8-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916407
(6S)-1,10-dimethyl-4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97203254

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72845994) is 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1nn(CCO)cc1CN1CCN(C)C2(CCC(=O)N(C)CC2)C1.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is WBPUBIRRMGUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-15-16(13-23(19-15)10-11-24)12-22-9-8-21(3)18(14-22)5-4-17(25)20(2)7-6-18/h13,24H,4-12,14H2,1-3H3.
What are the key properties of 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 349.48 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72845994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).