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

C14H12N4O2S — CID 6869531

IUPACN-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)n[nH]2)s1
InChIInChI=1S/C14H12N4O2S/c1-9-4-5-13(21-9)11-7-12(17-16-11)14(19)18-15-8-10-3-2-6-20-10/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+
InChIKeyQZEKYQXMWFLMGX-OVCLIPMQSA-N
MW300.34 g/mol
LogP2.80
Rot. Bonds4

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

N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 6869531) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID6869531
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)n[nH]2)s1
InChIInChI=1S/C14H12N4O2S/c1-9-4-5-13(21-9)11-7-12(17-16-11)14(19)18-15-8-10-3-2-6-20-10/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+
InChIKeyQZEKYQXMWFLMGX-OVCLIPMQSA-N
XLogP2.80
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.80
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)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 6869531) is N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)n[nH]2)s1.
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is QZEKYQXMWFLMGX-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-4-5-13(21-9)11-7-12(17-16-11)14(19)18-15-8-10-3-2-6-20-10/h2-8H,1H3,(H,16,17)(H,18,19)/b15-8+.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6869531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).