3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline

C15H19N5O2 — CID 122139989

IUPAC3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
SMILESCc1ccn(C2CCN(c3cc(N)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H19N5O2/c1-11-4-9-19(17-11)13-5-7-18(8-6-13)15-10-12(16)2-3-14(15)20(21)22/h2-4,9-10,13H,5-8,16H2,1H3
InChIKeyQJQMFSFSLRUESA-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.52
Rot. Bonds3

About 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline

3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline (PubChem CID 122139989) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline.

Molecular Properties

Compound Name3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
PubChem CID122139989
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
SMILESCc1ccn(C2CCN(c3cc(N)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H19N5O2/c1-11-4-9-19(17-11)13-5-7-18(8-6-13)15-10-12(16)2-3-14(15)20(21)22/h2-4,9-10,13H,5-8,16H2,1H3
InChIKeyQJQMFSFSLRUESA-UHFFFAOYSA-N
XLogP2.52
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline?
The IUPAC name of 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline (CID 122139989) is 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline.
What is the SMILES notation for 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline?
The canonical SMILES for 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline is Cc1ccn(C2CCN(c3cc(N)ccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline?
The InChIKey is QJQMFSFSLRUESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-11-4-9-19(17-11)13-5-7-18(8-6-13)15-10-12(16)2-3-14(15)20(21)22/h2-4,9-10,13H,5-8,16H2,1H3.
What are the key properties of 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline?
3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline has a molecular weight of 301.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline is sourced from PubChem (CID 122139989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).