(propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C17H15N3O2S — CID 4622685

IUPAC(propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCC(C)=NOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C17H15N3O2S/c1-12(2)19-22-17(21)14-11-20(13-7-4-3-5-8-13)18-16(14)15-9-6-10-23-15/h3-11H,1-2H3
InChIKeyUKXSQGSVVYOJHL-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.15
Rot. Bonds4

About (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

(propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 4622685) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID4622685
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name(propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCC(C)=NOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C17H15N3O2S/c1-12(2)19-22-17(21)14-11-20(13-7-4-3-5-8-13)18-16(14)15-9-6-10-23-15/h3-11H,1-2H3
InChIKeyUKXSQGSVVYOJHL-UHFFFAOYSA-N
XLogP4.15
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 4622685) is (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is CC(C)=NOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is UKXSQGSVVYOJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12(2)19-22-17(21)14-11-20(13-7-4-3-5-8-13)18-16(14)15-9-6-10-23-15/h3-11H,1-2H3.
What are the key properties of (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
(propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 4622685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).