1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

C20H29N5 — CID 152764880

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCNCC12CCNCC2
InChIInChI=1S/C20H29N5/c1-16-19(17(2)25(23-16)18-6-4-3-5-7-18)14-24-13-12-22-15-20(24)8-10-21-11-9-20/h3-7,21-22H,8-15H2,1-2H3
InChIKeyUKNFLAZYNQZNIK-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.02
Rot. Bonds3

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane (PubChem CID 152764880) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
PubChem CID152764880
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCNCC12CCNCC2
InChIInChI=1S/C20H29N5/c1-16-19(17(2)25(23-16)18-6-4-3-5-7-18)14-24-13-12-22-15-20(24)8-10-21-11-9-20/h3-7,21-22H,8-15H2,1-2H3
InChIKeyUKNFLAZYNQZNIK-UHFFFAOYSA-N
XLogP2.02
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908289
1-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968586
(4R)-1-benzyl-1,7-diazaspiro[3.4]octane
CID 97114338
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907365
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120618533
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dihydroindole
CID 141099377
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
1-[(1-phenylimidazol-2-yl)methyl]-1,4-diazaspiro[5.5]undecane
CID 120841687
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162630917
6-(quinolin-2-ylmethyl)-6,9-diazaspiro[4.5]decane
CID 64845221

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane (CID 152764880) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane is Cc1nn(-c2ccccc2)c(C)c1CN1CCNCC12CCNCC2.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is UKNFLAZYNQZNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-16-19(17(2)25(23-16)18-6-4-3-5-7-18)14-24-13-12-22-15-20(24)8-10-21-11-9-20/h3-7,21-22H,8-15H2,1-2H3.
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 339.49 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 152764880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).