1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C18H25N5O2 — CID 56816618

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCc2c(C)nc3ccnn3c2C)CC1
InChIInChI=1S/C18H25N5O2/c1-13-16(14(2)23-17(20-13)7-8-19-23)5-6-18(25)22-10-4-9-21(11-12-22)15(3)24/h7-8H,4-6,9-12H2,1-3H3
InChIKeyWVNDGRCUOQITMX-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.36
Rot. Bonds3

About 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 56816618) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID56816618
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCc2c(C)nc3ccnn3c2C)CC1
InChIInChI=1S/C18H25N5O2/c1-13-16(14(2)23-17(20-13)7-8-19-23)5-6-18(25)22-10-4-9-21(11-12-22)15(3)24/h7-8H,4-6,9-12H2,1-3H3
InChIKeyWVNDGRCUOQITMX-UHFFFAOYSA-N
XLogP1.36
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 56816618) is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is CC(=O)N1CCCN(C(=O)CCc2c(C)nc3ccnn3c2C)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is WVNDGRCUOQITMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-16(14(2)23-17(20-13)7-8-19-23)5-6-18(25)22-10-4-9-21(11-12-22)15(3)24/h7-8H,4-6,9-12H2,1-3H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 56816618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).