ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C22H22N6O3 — CID 56507001

IUPACethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1
InChIInChI=1S/C22H22N6O3/c1-3-31-22(30)18-13-19(28(27-18)17-7-5-4-6-8-17)21(29)24-16-11-9-15(10-12-16)20-23-14(2)25-26-20/h4-12,19H,3,13H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyQPTPEGHKUMXYAL-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.92
Rot. Bonds6

About ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56507001) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56507001
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Nameethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1
InChIInChI=1S/C22H22N6O3/c1-3-31-22(30)18-13-19(28(27-18)17-7-5-4-6-8-17)21(29)24-16-11-9-15(10-12-16)20-23-14(2)25-26-20/h4-12,19H,3,13H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyQPTPEGHKUMXYAL-UHFFFAOYSA-N
XLogP2.92
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56507001) is ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1.
What is the InChIKey of ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is QPTPEGHKUMXYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-31-22(30)18-13-19(28(27-18)17-7-5-4-6-8-17)21(29)24-16-11-9-15(10-12-16)20-23-14(2)25-26-20/h4-12,19H,3,13H2,1-2H3,(H,24,29)(H,23,25,26).
What are the key properties of ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56507001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).