ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate

C15H16N6O3 — CID 95570973

IUPACethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)Nc2ncn[nH]2)C1
InChIInChI=1S/C15H16N6O3/c1-2-24-14(23)11-8-12(13(22)18-15-16-9-17-19-15)21(20-11)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H2,16,17,18,19,22)/t12-/m1/s1
InChIKeyWPOUTSSXBXBJDZ-GFCCVEGCSA-N
MW328.33 g/mol
LogP0.94
Rot. Bonds5

About ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate

ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 95570973) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID95570973
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Nameethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)Nc2ncn[nH]2)C1
InChIInChI=1S/C15H16N6O3/c1-2-24-14(23)11-8-12(13(22)18-15-16-9-17-19-15)21(20-11)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H2,16,17,18,19,22)/t12-/m1/s1
InChIKeyWPOUTSSXBXBJDZ-GFCCVEGCSA-N
XLogP0.94
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507001
ethyl 3-[(6-ethylsulfanyl-3-pyridinyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508154
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 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 56508530
ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513596
ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522027
ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513051
ethyl 3-[[3-methyl-2-(methylcarbamoyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508186

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate (CID 95570973) is ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)Nc2ncn[nH]2)C1.
What is the InChIKey of ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is WPOUTSSXBXBJDZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-2-24-14(23)11-8-12(13(22)18-15-16-9-17-19-15)21(20-11)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H2,16,17,18,19,22)/t12-/m1/s1.
What are the key properties of ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 95570973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).