3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

C18H19ClN4O — CID 118721227

IUPAC3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESClc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIInChI=1S/C18H19ClN4O/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22)
InChIKeySWFAGSRXXWSCDS-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.89
Rot. Bonds4

About 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118721227) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID118721227
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESClc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIInChI=1S/C18H19ClN4O/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22)
InChIKeySWFAGSRXXWSCDS-UHFFFAOYSA-N
XLogP3.89
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 118721227) is 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is Clc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is SWFAGSRXXWSCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22).
What are the key properties of 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 342.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118721227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).