5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine

C15H13N5O2 — CID 16605810

IUPAC5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCc2cnn(-c3ccccc3)c2)nc1
InChIInChI=1S/C15H13N5O2/c21-20(22)14-6-7-15(17-10-14)16-8-12-9-18-19(11-12)13-4-2-1-3-5-13/h1-7,9-11H,8H2,(H,16,17)
InChIKeyKKMKCUMLXLOKOV-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.79
Rot. Bonds5

About 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine

5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine (PubChem CID 16605810) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
PubChem CID16605810
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCc2cnn(-c3ccccc3)c2)nc1
InChIInChI=1S/C15H13N5O2/c21-20(22)14-6-7-15(17-10-14)16-8-12-9-18-19(11-12)13-4-2-1-3-5-13/h1-7,9-11H,8H2,(H,16,17)
InChIKeyKKMKCUMLXLOKOV-UHFFFAOYSA-N
XLogP2.79
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine (CID 16605810) is 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine is O=[N+]([O-])c1ccc(NCc2cnn(-c3ccccc3)c2)nc1.
What is the InChIKey of 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine?
The InChIKey is KKMKCUMLXLOKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c21-20(22)14-6-7-15(17-10-14)16-8-12-9-18-19(11-12)13-4-2-1-3-5-13/h1-7,9-11H,8H2,(H,16,17).
What are the key properties of 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine?
5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine has a molecular weight of 295.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 16605810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).