N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C18H18N4OS — CID 7344853

IUPACN-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccc(C)cc1
InChIInChI=1S/C18H18N4OS/c1-11-4-7-14(8-5-11)13(3)19-22-18(23)16-10-15(20-21-16)17-9-6-12(2)24-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-13+
InChIKeyQAGYGVFONLLDNP-CPNJWEJPSA-N
MW338.44 g/mol
LogP3.91
Rot. Bonds4

About N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 7344853) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID7344853
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccc(C)cc1
InChIInChI=1S/C18H18N4OS/c1-11-4-7-14(8-5-11)13(3)19-22-18(23)16-10-15(20-21-16)17-9-6-12(2)24-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-13+
InChIKeyQAGYGVFONLLDNP-CPNJWEJPSA-N
XLogP3.91
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.91
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)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 7344853) is N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is QAGYGVFONLLDNP-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-4-7-14(8-5-11)13(3)19-22-18(23)16-10-15(20-21-16)17-9-6-12(2)24-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-13+.
What are the key properties of N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methylphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 7344853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).