N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide

C16H18N4O2 — CID 42600458

IUPACN'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide
SMILESCOc1ccc(-c2cc(C#N)c(NNC(=O)C(C)C)[nH]2)cc1
InChIInChI=1S/C16H18N4O2/c1-10(2)16(21)20-19-15-12(9-17)8-14(18-15)11-4-6-13(22-3)7-5-11/h4-8,10,18-19H,1-3H3,(H,20,21)
InChIKeyFHTKISUGVLVJBH-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.66
Rot. Bonds5

About N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide

N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide (PubChem CID 42600458) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide.

Molecular Properties

Compound NameN'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide
PubChem CID42600458
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide
SMILESCOc1ccc(-c2cc(C#N)c(NNC(=O)C(C)C)[nH]2)cc1
InChIInChI=1S/C16H18N4O2/c1-10(2)16(21)20-19-15-12(9-17)8-14(18-15)11-4-6-13(22-3)7-5-11/h4-8,10,18-19H,1-3H3,(H,20,21)
InChIKeyFHTKISUGVLVJBH-UHFFFAOYSA-N
XLogP2.66
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide?
The IUPAC name of N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide (CID 42600458) is N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide.
What is the SMILES notation for N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide?
The canonical SMILES for N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide is COc1ccc(-c2cc(C#N)c(NNC(=O)C(C)C)[nH]2)cc1.
What is the InChIKey of N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide?
The InChIKey is FHTKISUGVLVJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)16(21)20-19-15-12(9-17)8-14(18-15)11-4-6-13(22-3)7-5-11/h4-8,10,18-19H,1-3H3,(H,20,21).
What are the key properties of N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide?
N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide has a molecular weight of 298.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-2-methylpropanehydrazide is sourced from PubChem (CID 42600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).