1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C25H38N4O — CID 133067978

IUPAC1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCCCCN(Cc2ccccc2)CCC1
InChIInChI=1S/C25H38N4O/c1-21-24(22(2)27(3)26-21)14-15-25(30)29-18-10-5-4-9-16-28(17-11-19-29)20-23-12-7-6-8-13-23/h6-8,12-13H,4-5,9-11,14-20H2,1-3H3
InChIKeyHVJKTHMHBNHLJF-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.26
Rot. Bonds5

About 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 133067978) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID133067978
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCCCCN(Cc2ccccc2)CCC1
InChIInChI=1S/C25H38N4O/c1-21-24(22(2)27(3)26-21)14-15-25(30)29-18-10-5-4-9-16-28(17-11-19-29)20-23-12-7-6-8-13-23/h6-8,12-13H,4-5,9-11,14-20H2,1-3H3
InChIKeyHVJKTHMHBNHLJF-UHFFFAOYSA-N
XLogP4.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 39301978
1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 138382090
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51305771
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
1-(4-pyridin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 47016242
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
CID 133066256
5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 133067978) is 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCCCCN(Cc2ccccc2)CCC1.
What is the InChIKey of 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is HVJKTHMHBNHLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O/c1-21-24(22(2)27(3)26-21)14-15-25(30)29-18-10-5-4-9-16-28(17-11-19-29)20-23-12-7-6-8-13-23/h6-8,12-13H,4-5,9-11,14-20H2,1-3H3.
What are the key properties of 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 410.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 133067978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).