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

C22H24N4O4 — CID 56508186

IUPACethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2cccc(C)c2C(=O)NC)C1
InChIInChI=1S/C22H24N4O4/c1-4-30-22(29)17-13-18(26(25-17)15-10-6-5-7-11-15)20(27)24-16-12-8-9-14(2)19(16)21(28)23-3/h5-12,18H,4,13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyGWGUWPGRUBWTAD-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.49
Rot. Bonds6

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

ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56508186) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56508186
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2cccc(C)c2C(=O)NC)C1
InChIInChI=1S/C22H24N4O4/c1-4-30-22(29)17-13-18(26(25-17)15-10-6-5-7-11-15)20(27)24-16-12-8-9-14(2)19(16)21(28)23-3/h5-12,18H,4,13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyGWGUWPGRUBWTAD-UHFFFAOYSA-N
XLogP2.49
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513051
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 2-phenyl-3-[[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56540066
ethyl 3-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508412
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 52881144
ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513596
ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195
ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508154
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56508186) is ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2cccc(C)c2C(=O)NC)C1.
What is the InChIKey of ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is GWGUWPGRUBWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-30-22(29)17-13-18(26(25-17)15-10-6-5-7-11-15)20(27)24-16-12-8-9-14(2)19(16)21(28)23-3/h5-12,18H,4,13H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).