5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C13H17ClN4O — CID 45168309

IUPAC5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(C3CCCNCC3)nc2c1Cl
InChIInChI=1S/C13H17ClN4O/c1-8-12(14)13-16-10(7-11(19)18(13)17-8)9-3-2-5-15-6-4-9/h7,9,15,17H,2-6H2,1H3
InChIKeyWGWSAHZFPIWIKX-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.84
Rot. Bonds1

About 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 45168309) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID45168309
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(C3CCCNCC3)nc2c1Cl
InChIInChI=1S/C13H17ClN4O/c1-8-12(14)13-16-10(7-11(19)18(13)17-8)9-3-2-5-15-6-4-9/h7,9,15,17H,2-6H2,1H3
InChIKeyWGWSAHZFPIWIKX-UHFFFAOYSA-N
XLogP1.84
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 45168309) is 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(C3CCCNCC3)nc2c1Cl.
What is the InChIKey of 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WGWSAHZFPIWIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-8-12(14)13-16-10(7-11(19)18(13)17-8)9-3-2-5-15-6-4-9/h7,9,15,17H,2-6H2,1H3.
What are the key properties of 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 280.76 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-4-yl)-3-chloro-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 45168309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).