N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C18H18N4O2S — CID 6890813

IUPACN-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-2-9-24-14-7-5-13(6-8-14)12-19-22-18(23)16-11-15(20-21-16)17-4-3-10-25-17/h3-8,10-12H,2,9H2,1H3,(H,20,21)(H,22,23)/b19-12+
InChIKeyMJKPLTYLUVBPCL-XDHOZWIPSA-N
MW354.44 g/mol
LogP3.69
Rot. Bonds7

About N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6890813) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6890813
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-2-9-24-14-7-5-13(6-8-14)12-19-22-18(23)16-11-15(20-21-16)17-4-3-10-25-17/h3-8,10-12H,2,9H2,1H3,(H,20,21)(H,22,23)/b19-12+
InChIKeyMJKPLTYLUVBPCL-XDHOZWIPSA-N
XLogP3.69
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.69
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)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 6890813) is N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]n2)cc1.
What is the InChIKey of N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is MJKPLTYLUVBPCL-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-9-24-14-7-5-13(6-8-14)12-19-22-18(23)16-11-15(20-21-16)17-4-3-10-25-17/h3-8,10-12H,2,9H2,1H3,(H,20,21)(H,22,23)/b19-12+.
What are the key properties of N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-propoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6890813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).