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

C24H27N3O4 — CID 56513051

IUPACethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccccc2OC2CCCC2)C1
InChIInChI=1S/C24H27N3O4/c1-2-30-24(29)20-16-21(27(26-20)17-10-4-3-5-11-17)23(28)25-19-14-8-9-15-22(19)31-18-12-6-7-13-18/h3-5,8-11,14-15,18,21H,2,6-7,12-13,16H2,1H3,(H,25,28)
InChIKeyZITXZAVJFDBPLU-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.14
Rot. Bonds7

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

ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56513051) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56513051
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccccc2OC2CCCC2)C1
InChIInChI=1S/C24H27N3O4/c1-2-30-24(29)20-16-21(27(26-20)17-10-4-3-5-11-17)23(28)25-19-14-8-9-15-22(19)31-18-12-6-7-13-18/h3-5,8-11,14-15,18,21H,2,6-7,12-13,16H2,1H3,(H,25,28)
InChIKeyZITXZAVJFDBPLU-UHFFFAOYSA-N
XLogP4.14
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56513051) is ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccccc2OC2CCCC2)C1.
What is the InChIKey of ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ZITXZAVJFDBPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-30-24(29)20-16-21(27(26-20)17-10-4-3-5-11-17)23(28)25-19-14-8-9-15-22(19)31-18-12-6-7-13-18/h3-5,8-11,14-15,18,21H,2,6-7,12-13,16H2,1H3,(H,25,28).
What are the key properties of ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56513051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).