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

C16H13ClN4O2S — CID 6888238

IUPAC5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)s3)[nH]n2)c1
InChIInChI=1S/C16H13ClN4O2S/c1-23-11-4-2-3-10(7-11)9-18-21-16(22)13-8-12(19-20-13)14-5-6-15(17)24-14/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyCFLQQXUBBGCYBL-GIJQJNRQSA-N
MW360.83 g/mol
LogP3.56
Rot. Bonds5

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

5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6888238) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6888238
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)s3)[nH]n2)c1
InChIInChI=1S/C16H13ClN4O2S/c1-23-11-4-2-3-10(7-11)9-18-21-16(22)13-8-12(19-20-13)14-5-6-15(17)24-14/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyCFLQQXUBBGCYBL-GIJQJNRQSA-N
XLogP3.56
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.56
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)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6888238) is 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)s3)[nH]n2)c1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is CFLQQXUBBGCYBL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-23-11-4-2-3-10(7-11)9-18-21-16(22)13-8-12(19-20-13)14-5-6-15(17)24-14/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 360.83 g/mol, XLogP of 3.56, 5 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)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6888238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).