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

C17H15ClN4O2S — CID 6865762

IUPAC5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-14-6-4-3-5-11(14)10-19-22-17(23)13-9-12(20-21-13)15-7-8-16(18)25-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyFCMHMYYECUOPPR-VXLYETTFSA-N
MW374.85 g/mol
LogP3.95
Rot. Bonds6

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

5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6865762) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6865762
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-14-6-4-3-5-11(14)10-19-22-17(23)13-9-12(20-21-13)15-7-8-16(18)25-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyFCMHMYYECUOPPR-VXLYETTFSA-N
XLogP3.95
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.95
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 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6865762) is 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is FCMHMYYECUOPPR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-24-14-6-4-3-5-11(14)10-19-22-17(23)13-9-12(20-21-13)15-7-8-16(18)25-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 374.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6865762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).