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

C14H16N4O4 — CID 4916214

IUPACN-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H16N4O4/c1-22-13-6-4-11(5-7-13)16-14(19)3-2-8-17-10-12(9-15-17)18(20)21/h4-7,9-10H,2-3,8H2,1H3,(H,16,19)
InChIKeyOYZJUIRMXLCPQP-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.22
Rot. Bonds7

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

N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide (PubChem CID 4916214) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide
PubChem CID4916214
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H16N4O4/c1-22-13-6-4-11(5-7-13)16-14(19)3-2-8-17-10-12(9-15-17)18(20)21/h4-7,9-10H,2-3,8H2,1H3,(H,16,19)
InChIKeyOYZJUIRMXLCPQP-UHFFFAOYSA-N
XLogP2.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.22
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 N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide (CID 4916214) is N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide is COc1ccc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is OYZJUIRMXLCPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-22-13-6-4-11(5-7-13)16-14(19)3-2-8-17-10-12(9-15-17)18(20)21/h4-7,9-10H,2-3,8H2,1H3,(H,16,19).
What are the key properties of N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 304.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4916214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).