4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide

C18H19N5O3 — CID 5306206

IUPAC4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H19N5O3/c24-18(4-3-11-22-14-17(13-20-22)23(25)26)19-12-15-5-7-16(8-6-15)21-9-1-2-10-21/h1-2,5-10,13-14H,3-4,11-12H2,(H,19,24)
InChIKeyZYUONLZPFYAOFZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.68
Rot. Bonds8

About 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide

4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide (PubChem CID 5306206) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide
PubChem CID5306206
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H19N5O3/c24-18(4-3-11-22-14-17(13-20-22)23(25)26)19-12-15-5-7-16(8-6-15)21-9-1-2-10-21/h1-2,5-10,13-14H,3-4,11-12H2,(H,19,24)
InChIKeyZYUONLZPFYAOFZ-UHFFFAOYSA-N
XLogP2.68
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.68
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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Related Compounds

N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
4-nitro-1-(5-pyrazol-1-ylpentyl)pyrazole
CID 154229757
N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 5306322
4-[(4-pyrazol-1-ylbutanoylamino)methyl]benzoic acid
CID 119353286
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 86836426
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
CID 178068162
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
4-nitro-1-octylpyrazole
CID 50999936
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19403924
1-butyl-4-nitropyrazole
CID 50999673

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide?
The IUPAC name of 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide (CID 5306206) is 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide is O=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccc(-n2cccc2)cc1.
What is the InChIKey of 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide?
The InChIKey is ZYUONLZPFYAOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-18(4-3-11-22-14-17(13-20-22)23(25)26)19-12-15-5-7-16(8-6-15)21-9-1-2-10-21/h1-2,5-10,13-14H,3-4,11-12H2,(H,19,24).
What are the key properties of 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide?
4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide has a molecular weight of 353.38 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 5306206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).