(2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide

C10H13N3O — CID 117646794

IUPAC(2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide
SMILESCC1=CC(=CN1)/C=C(\C=C)/C(=O)NN
InChIInChI=1S/C10H13N3O/c1-3-9(10(14)13-11)5-8-4-7(2)12-6-8/h3-6,12H,1,11H2,2H3,(H,13,14)/b9-5+
InChIKeyFWDOGINJISBIDF-WEVVVXLNSA-N
MW191.23 g/mol
LogP0.90
Rot. Bonds3

About (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide

(2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide (PubChem CID 117646794) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide.

Molecular Properties

Compound Name(2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide
PubChem CID117646794
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide
SMILESCC1=CC(=CN1)/C=C(\C=C)/C(=O)NN
InChIInChI=1S/C10H13N3O/c1-3-9(10(14)13-11)5-8-4-7(2)12-6-8/h3-6,12H,1,11H2,2H3,(H,13,14)/b9-5+
InChIKeyFWDOGINJISBIDF-WEVVVXLNSA-N
XLogP0.90
TPSA70.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity260

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(piperidinocarbonyl)-3-(1H-pyrrol-2-yl)acrylonitrile
CID 5713426
N'-(1H-Pyrrol-2-ylmethylene)isonicotinohydrazide
CID 135444093
1H-pyrrole-2-carbohydrazide
CID 281610
5-methyl-4-{[(3-pyridinylmethyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 3717833
2-Cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)-acrylamide
CID 5767302
3-methyl-N'-(1H-pyrrol-2-ylmethylene)benzohydrazide
CID 135401350
N'-[(E)-1H-pyrrol-2-ylmethylidene]pyridine-3-carbohydrazide
CID 135450850
4-{[(3-pyridinylmethyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 3378099
(2E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 24818450
2-phenyl-N'-(1H-pyrrol-2-ylmethylene)acetohydrazide
CID 135644275
Benzoic acid, (1H-pyrrol-2-ylmethylene)hydrazide
CID 135437200
5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylene)-2,4-dihydro-3H-pyrazol-3-one
CID 135490403

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide?
The IUPAC name of (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide (CID 117646794) is (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide.
What is the SMILES notation for (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide?
The canonical SMILES for (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide is CC1=CC(=CN1)/C=C(\C=C)/C(=O)NN.
What is the InChIKey of (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide?
The InChIKey is FWDOGINJISBIDF-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H13N3O/c1-3-9(10(14)13-11)5-8-4-7(2)12-6-8/h3-6,12H,1,11H2,2H3,(H,13,14)/b9-5+.
What are the key properties of (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide?
(2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide has a molecular weight of 191.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-methyl-1H-pyrrol-3-yl)methylidene]but-3-enehydrazide is sourced from PubChem (CID 117646794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).