5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde

C18H20N4O — CID 2314079

IUPAC5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde
SMILESCc1nn2c(nc(N3CCCCCC3)c3ccccc32)c1C=O
InChIInChI=1S/C18H20N4O/c1-13-15(12-23)18-19-17(21-10-6-2-3-7-11-21)14-8-4-5-9-16(14)22(18)20-13/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyCCVBBSAUOCSFSC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.38
Rot. Bonds2

About 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde

5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde (PubChem CID 2314079) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde
PubChem CID2314079
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde
SMILESCc1nn2c(nc(N3CCCCCC3)c3ccccc32)c1C=O
InChIInChI=1S/C18H20N4O/c1-13-15(12-23)18-19-17(21-10-6-2-3-7-11-21)14-8-4-5-9-16(14)22(18)20-13/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyCCVBBSAUOCSFSC-UHFFFAOYSA-N
XLogP3.38
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde?
The IUPAC name of 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde (CID 2314079) is 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde.
What is the SMILES notation for 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde?
The canonical SMILES for 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde is Cc1nn2c(nc(N3CCCCCC3)c3ccccc32)c1C=O.
What is the InChIKey of 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde?
The InChIKey is CCVBBSAUOCSFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-15(12-23)18-19-17(21-10-6-2-3-7-11-21)14-8-4-5-9-16(14)22(18)20-13/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3.
What are the key properties of 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde?
5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde has a molecular weight of 308.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde is sourced from PubChem (CID 2314079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).