N-butyl-2-(4-nitrophenyl)pyrazol-3-amine

C13H16N4O2 — CID 175252081

IUPACN-butyl-2-(4-nitrophenyl)pyrazol-3-amine
SMILESCCCCNc1ccnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O2/c1-2-3-9-14-13-8-10-15-16(13)11-4-6-12(7-5-11)17(18)19/h4-8,10,14H,2-3,9H2,1H3
InChIKeyQBDCWRJRCNPTFX-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.99
Rot. Bonds6

About N-butyl-2-(4-nitrophenyl)pyrazol-3-amine

N-butyl-2-(4-nitrophenyl)pyrazol-3-amine (PubChem CID 175252081) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-butyl-2-(4-nitrophenyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-butyl-2-(4-nitrophenyl)pyrazol-3-amine
PubChem CID175252081
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-butyl-2-(4-nitrophenyl)pyrazol-3-amine
SMILESCCCCNc1ccnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O2/c1-2-3-9-14-13-8-10-15-16(13)11-4-6-12(7-5-11)17(18)19/h4-8,10,14H,2-3,9H2,1H3
InChIKeyQBDCWRJRCNPTFX-UHFFFAOYSA-N
XLogP2.99
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-butyl-2-(4-nitrophenyl)pyrazol-3-amine?
The IUPAC name of N-butyl-2-(4-nitrophenyl)pyrazol-3-amine (CID 175252081) is N-butyl-2-(4-nitrophenyl)pyrazol-3-amine.
What is the SMILES notation for N-butyl-2-(4-nitrophenyl)pyrazol-3-amine?
The canonical SMILES for N-butyl-2-(4-nitrophenyl)pyrazol-3-amine is CCCCNc1ccnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-butyl-2-(4-nitrophenyl)pyrazol-3-amine?
The InChIKey is QBDCWRJRCNPTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-3-9-14-13-8-10-15-16(13)11-4-6-12(7-5-11)17(18)19/h4-8,10,14H,2-3,9H2,1H3.
What are the key properties of N-butyl-2-(4-nitrophenyl)pyrazol-3-amine?
N-butyl-2-(4-nitrophenyl)pyrazol-3-amine has a molecular weight of 260.30 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-nitrophenyl)pyrazol-3-amine is sourced from PubChem (CID 175252081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).