N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C14H12N4OS2 — CID 6890799

IUPACN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]n2)s1
InChIInChI=1S/C14H12N4OS2/c1-9-4-5-10(21-9)8-15-18-14(19)12-7-11(16-17-12)13-3-2-6-20-13/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+
InChIKeyIGRFRRYFBHMSKW-OVCLIPMQSA-N
MW316.41 g/mol
LogP3.27
Rot. Bonds4

About N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6890799) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6890799
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]n2)s1
InChIInChI=1S/C14H12N4OS2/c1-9-4-5-10(21-9)8-15-18-14(19)12-7-11(16-17-12)13-3-2-6-20-13/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+
InChIKeyIGRFRRYFBHMSKW-OVCLIPMQSA-N
XLogP3.27
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 6890799) is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is Cc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]n2)s1.
What is the InChIKey of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is IGRFRRYFBHMSKW-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-9-4-5-10(21-9)8-15-18-14(19)12-7-11(16-17-12)13-3-2-6-20-13/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+.
What are the key properties of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6890799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).