N-benzyl-4-(4-nitropyrazol-1-yl)butanamide

C14H16N4O3 — CID 4916308

IUPACN-benzyl-4-(4-nitropyrazol-1-yl)butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccccc1
InChIInChI=1S/C14H16N4O3/c19-14(15-9-12-5-2-1-3-6-12)7-4-8-17-11-13(10-16-17)18(20)21/h1-3,5-6,10-11H,4,7-9H2,(H,15,19)
InChIKeyPAWQMQWLLLKJSI-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.89
Rot. Bonds7

About N-benzyl-4-(4-nitropyrazol-1-yl)butanamide

N-benzyl-4-(4-nitropyrazol-1-yl)butanamide (PubChem CID 4916308) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-benzyl-4-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-nitropyrazol-1-yl)butanamide
PubChem CID4916308
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-benzyl-4-(4-nitropyrazol-1-yl)butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccccc1
InChIInChI=1S/C14H16N4O3/c19-14(15-9-12-5-2-1-3-6-12)7-4-8-17-11-13(10-16-17)18(20)21/h1-3,5-6,10-11H,4,7-9H2,(H,15,19)
InChIKeyPAWQMQWLLLKJSI-UHFFFAOYSA-N
XLogP1.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-benzyl-4-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-benzyl-4-(4-nitropyrazol-1-yl)butanamide (CID 4916308) is N-benzyl-4-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4-nitropyrazol-1-yl)butanamide is O=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is PAWQMQWLLLKJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-14(15-9-12-5-2-1-3-6-12)7-4-8-17-11-13(10-16-17)18(20)21/h1-3,5-6,10-11H,4,7-9H2,(H,15,19).
What are the key properties of N-benzyl-4-(4-nitropyrazol-1-yl)butanamide?
N-benzyl-4-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 288.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4916308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).