N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide

C21H28N6O4 — CID 86973524

IUPACN-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)CCCNc3ccc([N+](=O)[O-])cc3)CC2)cn1
InChIInChI=1S/C21H28N6O4/c1-2-26-15-18(14-23-26)24-21(29)16-9-12-25(13-10-16)20(28)4-3-11-22-17-5-7-19(8-6-17)27(30)31/h5-8,14-16,22H,2-4,9-13H2,1H3,(H,24,29)
InChIKeyYKZFQJVQLDDNKJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.88
Rot. Bonds9

About N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide

N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide (PubChem CID 86973524) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
PubChem CID86973524
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)CCCNc3ccc([N+](=O)[O-])cc3)CC2)cn1
InChIInChI=1S/C21H28N6O4/c1-2-26-15-18(14-23-26)24-21(29)16-9-12-25(13-10-16)20(28)4-3-11-22-17-5-7-19(8-6-17)27(30)31/h5-8,14-16,22H,2-4,9-13H2,1H3,(H,24,29)
InChIKeyYKZFQJVQLDDNKJ-UHFFFAOYSA-N
XLogP2.88
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[4-(2,4-difluorophenoxy)butanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882164
N-(1-ethylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)hexanoyl]piperidine-4-carboxamide
CID 86884569
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973540
1-[3-(3-bromophenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973504
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
N-(1-ethylpyrazol-4-yl)-1-[2-(4-pyrrol-1-ylphenyl)acetyl]piperidine-4-carboxamide
CID 86882196
N-(1-ethylpyrazol-4-yl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 47813826
N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713007
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide (CID 86973524) is N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide is CCn1cc(NC(=O)C2CCN(C(=O)CCCNc3ccc([N+](=O)[O-])cc3)CC2)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide?
The InChIKey is YKZFQJVQLDDNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-2-26-15-18(14-23-26)24-21(29)16-9-12-25(13-10-16)20(28)4-3-11-22-17-5-7-19(8-6-17)27(30)31/h5-8,14-16,22H,2-4,9-13H2,1H3,(H,24,29).
What are the key properties of N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide?
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 86973524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).