4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one

C19H14ClN5O4 — CID 118594868

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(Oc3ccc([N+](=O)[O-])cc3)cc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H14ClN5O4/c1-12-8-19(26)24-18(23(12)11-13-2-7-16(20)21-10-13)9-17(22-24)29-15-5-3-14(4-6-15)25(27)28/h2-10H,11H2,1H3
InChIKeyGLXRMJYIDAGWPP-UHFFFAOYSA-N
MW411.81 g/mol
LogP3.60
Rot. Bonds5

About 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594868) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594868
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(Oc3ccc([N+](=O)[O-])cc3)cc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H14ClN5O4/c1-12-8-19(26)24-18(23(12)11-13-2-7-16(20)21-10-13)9-17(22-24)29-15-5-3-14(4-6-15)25(27)28/h2-10H,11H2,1H3
InChIKeyGLXRMJYIDAGWPP-UHFFFAOYSA-N
XLogP3.60
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one (CID 118594868) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(Oc3ccc([N+](=O)[O-])cc3)cc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GLXRMJYIDAGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c1-12-8-19(26)24-18(23(12)11-13-2-7-16(20)21-10-13)9-17(22-24)29-15-5-3-14(4-6-15)25(27)28/h2-10H,11H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 411.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).