N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C15H17FN4O3 — CID 4988268

IUPACN-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H17FN4O3/c1-11-9-14(20(22)23)18-19(11)8-2-3-15(21)17-10-12-4-6-13(16)7-5-12/h4-7,9H,2-3,8,10H2,1H3,(H,17,21)
InChIKeyTVCKEBRBAIPXDR-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.34
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 4988268) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID4988268
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H17FN4O3/c1-11-9-14(20(22)23)18-19(11)8-2-3-15(21)17-10-12-4-6-13(16)7-5-12/h4-7,9H,2-3,8,10H2,1H3,(H,17,21)
InChIKeyTVCKEBRBAIPXDR-UHFFFAOYSA-N
XLogP2.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.34
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-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 4988268) is N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is TVCKEBRBAIPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-11-9-14(20(22)23)18-19(11)8-2-3-15(21)17-10-12-4-6-13(16)7-5-12/h4-7,9H,2-3,8,10H2,1H3,(H,17,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 320.32 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4988268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).