4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine

C28H34ClN9O4 — CID 157382216

IUPAC4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine
SMILESNc1cnn(C(c2ccnc(N)c2)C2CCOCC2)c1.O=[N+]([O-])c1cnn(C(c2ccnc(Cl)c2)C2CCOCC2)c1
InChIInChI=1S/C14H15ClN4O3.C14H19N5O/c15-13-7-11(1-4-16-13)14(10-2-5-22-6-3-10)18-9-12(8-17-18)19(20)21;15-12-8-18-19(9-12)14(10-2-5-20-6-3-10)11-1-4-17-13(16)7-11/h1,4,7-10,14H,2-3,5-6H2;1,4,7-10,14H,2-3,5-6,15H2,(H2,16,17)
InChIKeyBKZZGSLBHJYKNR-UHFFFAOYSA-N
MW596.09 g/mol
LogP4.31
Rot. Bonds7

About 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine

4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine (PubChem CID 157382216) has the molecular formula C28H34ClN9O4 and a molecular weight of 596.09 g/mol. Its IUPAC name is 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine
PubChem CID157382216
Molecular FormulaC28H34ClN9O4
Molecular Weight596.09 g/mol
Exact Mass595.24
IUPAC Name4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine
SMILESNc1cnn(C(c2ccnc(N)c2)C2CCOCC2)c1.O=[N+]([O-])c1cnn(C(c2ccnc(Cl)c2)C2CCOCC2)c1
InChIInChI=1S/C14H15ClN4O3.C14H19N5O/c15-13-7-11(1-4-16-13)14(10-2-5-22-6-3-10)18-9-12(8-17-18)19(20)21;15-12-8-18-19(9-12)14(10-2-5-20-6-3-10)11-1-4-17-13(16)7-11/h1,4,7-10,14H,2-3,5-6H2;1,4,7-10,14H,2-3,5-6,15H2,(H2,16,17)
InChIKeyBKZZGSLBHJYKNR-UHFFFAOYSA-N
XLogP4.31
TPSA175.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine?
The IUPAC name of 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine (CID 157382216) is 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine.
What is the SMILES notation for 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine?
The canonical SMILES for 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine is Nc1cnn(C(c2ccnc(N)c2)C2CCOCC2)c1.O=[N+]([O-])c1cnn(C(c2ccnc(Cl)c2)C2CCOCC2)c1.
What is the InChIKey of 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine?
The InChIKey is BKZZGSLBHJYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3.C14H19N5O/c15-13-7-11(1-4-16-13)14(10-2-5-22-6-3-10)18-9-12(8-17-18)19(20)21;15-12-8-18-19(9-12)14(10-2-5-20-6-3-10)11-1-4-17-13(16)7-11/h1,4,7-10,14H,2-3,5-6H2;1,4,7-10,14H,2-3,5-6,15H2,(H2,16,17).
What are the key properties of 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine?
4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine has a molecular weight of 596.09 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminopyrazol-1-yl)-(oxan-4-yl)methyl]pyridin-2-amine;2-chloro-4-[(4-nitropyrazol-1-yl)-(oxan-4-yl)methyl]pyridine is sourced from PubChem (CID 157382216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).