(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide

C17H14FN5O — CID 167829340

IUPAC(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
SMILESCc1c(/C=C(\C#N)C(=O)NNc2ccc(F)cc2)cc(C#N)n1C
InChIInChI=1S/C17H14FN5O/c1-11-12(8-16(10-20)23(11)2)7-13(9-19)17(24)22-21-15-5-3-14(18)4-6-15/h3-8,21H,1-2H3,(H,22,24)/b13-7+
InChIKeyQNNIGZWHGJEDSE-NTUHNPAUSA-N
MW323.33 g/mol
LogP2.39
Rot. Bonds4

About (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide (PubChem CID 167829340) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
PubChem CID167829340
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
SMILESCc1c(/C=C(\C#N)C(=O)NNc2ccc(F)cc2)cc(C#N)n1C
InChIInChI=1S/C17H14FN5O/c1-11-12(8-16(10-20)23(11)2)7-13(9-19)17(24)22-21-15-5-3-14(18)4-6-15/h3-8,21H,1-2H3,(H,22,24)/b13-7+
InChIKeyQNNIGZWHGJEDSE-NTUHNPAUSA-N
XLogP2.39
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-cyano-3-(4-fluorophenyl)-N'-phenylprop-2-enehydrazide
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CID 111912262
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CID 820586
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
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(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
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(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide (CID 167829340) is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide is Cc1c(/C=C(\C#N)C(=O)NNc2ccc(F)cc2)cc(C#N)n1C.
What is the InChIKey of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide?
The InChIKey is QNNIGZWHGJEDSE-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H14FN5O/c1-11-12(8-16(10-20)23(11)2)7-13(9-19)17(24)22-21-15-5-3-14(18)4-6-15/h3-8,21H,1-2H3,(H,22,24)/b13-7+.
What are the key properties of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide?
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide has a molecular weight of 323.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 167829340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).