1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide

C19H21BrN4O3 — CID 134029239

IUPAC1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide
SMILESCC(=O)N1CCC(C(=O)NNC(=O)c2cc(Br)c[nH]2)(c2ccccc2)CC1
InChIInChI=1S/C19H21BrN4O3/c1-13(25)24-9-7-19(8-10-24,14-5-3-2-4-6-14)18(27)23-22-17(26)16-11-15(20)12-21-16/h2-6,11-12,21H,7-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyJHTSGOMCQIXPPS-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.12
Rot. Bonds3

About 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide

1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide (PubChem CID 134029239) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide
PubChem CID134029239
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide
SMILESCC(=O)N1CCC(C(=O)NNC(=O)c2cc(Br)c[nH]2)(c2ccccc2)CC1
InChIInChI=1S/C19H21BrN4O3/c1-13(25)24-9-7-19(8-10-24,14-5-3-2-4-6-14)18(27)23-22-17(26)16-11-15(20)12-21-16/h2-6,11-12,21H,7-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyJHTSGOMCQIXPPS-UHFFFAOYSA-N
XLogP2.12
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide?
The IUPAC name of 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide (CID 134029239) is 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide.
What is the SMILES notation for 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide?
The canonical SMILES for 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide is CC(=O)N1CCC(C(=O)NNC(=O)c2cc(Br)c[nH]2)(c2ccccc2)CC1.
What is the InChIKey of 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide?
The InChIKey is JHTSGOMCQIXPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-13(25)24-9-7-19(8-10-24,14-5-3-2-4-6-14)18(27)23-22-17(26)16-11-15(20)12-21-16/h2-6,11-12,21H,7-10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide?
1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide has a molecular weight of 433.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-(4-bromo-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbohydrazide is sourced from PubChem (CID 134029239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).