ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C20H22N4O3S — CID 56508154

IUPACethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(SCC)nc2)C1
InChIInChI=1S/C20H22N4O3S/c1-3-27-20(26)16-12-17(24(23-16)15-8-6-5-7-9-15)19(25)22-14-10-11-18(21-13-14)28-4-2/h5-11,13,17H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyQLNIPZKITFMCCQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.33
Rot. Bonds7

About ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56508154) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56508154
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(SCC)nc2)C1
InChIInChI=1S/C20H22N4O3S/c1-3-27-20(26)16-12-17(24(23-16)15-8-6-5-7-9-15)19(25)22-14-10-11-18(21-13-14)28-4-2/h5-11,13,17H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyQLNIPZKITFMCCQ-UHFFFAOYSA-N
XLogP3.33
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 56508530
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507001
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 52881144
ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513051
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508186
ethyl 3-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508412
ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513596

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56508154) is ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(SCC)nc2)C1.
What is the InChIKey of ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is QLNIPZKITFMCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-27-20(26)16-12-17(24(23-16)15-8-6-5-7-9-15)19(25)22-14-10-11-18(21-13-14)28-4-2/h5-11,13,17H,3-4,12H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56508154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).