ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C19H19N3O5S — CID 56508404

IUPACethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2sccc2C(=O)OC)C1
InChIInChI=1S/C19H19N3O5S/c1-3-27-19(25)14-11-15(22(21-14)12-7-5-4-6-8-12)16(23)20-17-13(9-10-28-17)18(24)26-2/h4-10,15H,3,11H2,1-2H3,(H,20,23)
InChIKeyABVWITWGBHNGIJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.67
Rot. Bonds6

About ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56508404) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56508404
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2sccc2C(=O)OC)C1
InChIInChI=1S/C19H19N3O5S/c1-3-27-19(25)14-11-15(22(21-14)12-7-5-4-6-8-12)16(23)20-17-13(9-10-28-17)18(24)26-2/h4-10,15H,3,11H2,1-2H3,(H,20,23)
InChIKeyABVWITWGBHNGIJ-UHFFFAOYSA-N
XLogP2.67
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56508404) is ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2sccc2C(=O)OC)C1.
What is the InChIKey of ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ABVWITWGBHNGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-19(25)14-11-15(22(21-14)12-7-5-4-6-8-12)16(23)20-17-13(9-10-28-17)18(24)26-2/h4-10,15H,3,11H2,1-2H3,(H,20,23).
What are the key properties of ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56508404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).