ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate

C22H20N4O3 — CID 56508530

IUPACethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc3ncccc3c2)C1
InChIInChI=1S/C22H20N4O3/c1-2-29-22(28)19-14-20(26(25-19)17-8-4-3-5-9-17)21(27)24-16-10-11-18-15(13-16)7-6-12-23-18/h3-13,20H,2,14H2,1H3,(H,24,27)
InChIKeyXMKPKROVDLDQFN-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.37
Rot. Bonds5

About ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate

ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56508530) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID56508530
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Nameethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc3ncccc3c2)C1
InChIInChI=1S/C22H20N4O3/c1-2-29-22(28)19-14-20(26(25-19)17-8-4-3-5-9-17)21(27)24-16-10-11-18-15(13-16)7-6-12-23-18/h3-13,20H,2,14H2,1H3,(H,24,27)
InChIKeyXMKPKROVDLDQFN-UHFFFAOYSA-N
XLogP3.37
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate (CID 56508530) is ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc3ncccc3c2)C1.
What is the InChIKey of ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is XMKPKROVDLDQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-29-22(28)19-14-20(26(25-19)17-8-4-3-5-9-17)21(27)24-16-10-11-18-15(13-16)7-6-12-23-18/h3-13,20H,2,14H2,1H3,(H,24,27).
What are the key properties of ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56508530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).