N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C17H14N4OS — CID 6891374

IUPACN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/C=C/c1ccccc1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C17H14N4OS/c22-17(15-12-14(19-20-15)16-9-5-11-23-16)21-18-10-4-8-13-6-2-1-3-7-13/h1-12H,(H,19,20)(H,21,22)/b8-4+,18-10+
InChIKeyHZFNYAARYDZYJN-HGBXGJOCSA-N
MW322.39 g/mol
LogP3.57
Rot. Bonds5

About N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6891374) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6891374
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC NameN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/C=C/c1ccccc1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C17H14N4OS/c22-17(15-12-14(19-20-15)16-9-5-11-23-16)21-18-10-4-8-13-6-2-1-3-7-13/h1-12H,(H,19,20)(H,21,22)/b8-4+,18-10+
InChIKeyHZFNYAARYDZYJN-HGBXGJOCSA-N
XLogP3.57
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 6891374) is N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is HZFNYAARYDZYJN-HGBXGJOCSA-N. The full InChI is InChI=1S/C17H14N4OS/c22-17(15-12-14(19-20-15)16-9-5-11-23-16)21-18-10-4-8-13-6-2-1-3-7-13/h1-12H,(H,19,20)(H,21,22)/b8-4+,18-10+.
What are the key properties of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6891374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).