5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide

C16H20ClN3O — CID 100793217

IUPAC5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
SMILESCCCCc1ccc(C(=O)NN)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O/c1-2-3-4-14-9-10-15(16(21)19-18)20(14)11-12-5-7-13(17)8-6-12/h5-10H,2-4,11,18H2,1H3,(H,19,21)
InChIKeyHVGKJMMAVLYAGP-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.14
Rot. Bonds6

About 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide

5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide (PubChem CID 100793217) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
PubChem CID100793217
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
SMILESCCCCc1ccc(C(=O)NN)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O/c1-2-3-4-14-9-10-15(16(21)19-18)20(14)11-12-5-7-13(17)8-6-12/h5-10H,2-4,11,18H2,1H3,(H,19,21)
InChIKeyHVGKJMMAVLYAGP-UHFFFAOYSA-N
XLogP3.14
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-propylpyrrole-2-carbohydrazide
CID 100793090
5-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-2-carbohydrazide
CID 100792617
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
CID 24711857
2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carbohydrazide
CID 5239334
methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate
CID 100793133
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
2-butyl-5-chloro-1-[(4-chlorophenyl)methyl]imidazole-4-carbaldehyde
CID 122477083
N'-(4-chlorobenzoyl)-4-propylbenzohydrazide
CID 765467
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
2-[4-[[3-(aminomethyl)-6-butyl-2-oxo-1-pyridinyl]methyl]phenyl]benzoic acid
CID 59830904

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide?
The IUPAC name of 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide (CID 100793217) is 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide is CCCCc1ccc(C(=O)NN)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide?
The InChIKey is HVGKJMMAVLYAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-2-3-4-14-9-10-15(16(21)19-18)20(14)11-12-5-7-13(17)8-6-12/h5-10H,2-4,11,18H2,1H3,(H,19,21).
What are the key properties of 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide?
5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide has a molecular weight of 305.81 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 100793217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).