ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C20H25N3O3 — CID 71879421

IUPACethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCC2CC=CCC2)C1
InChIInChI=1S/C20H25N3O3/c1-2-26-20(25)17-13-18(23(22-17)16-11-7-4-8-12-16)19(24)21-14-15-9-5-3-6-10-15/h3-5,7-8,11-12,15,18H,2,6,9-10,13-14H2,1H3,(H,21,24)
InChIKeySTIFBGOXVRLTBQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 71879421) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID71879421
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCC2CC=CCC2)C1
InChIInChI=1S/C20H25N3O3/c1-2-26-20(25)17-13-18(23(22-17)16-11-7-4-8-12-16)19(24)21-14-15-9-5-3-6-10-15/h3-5,7-8,11-12,15,18H,2,6,9-10,13-14H2,1H3,(H,21,24)
InChIKeySTIFBGOXVRLTBQ-UHFFFAOYSA-N
XLogP2.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 71879421) is ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCC2CC=CCC2)C1.
What is the InChIKey of ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is STIFBGOXVRLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-26-20(25)17-13-18(23(22-17)16-11-7-4-8-12-16)19(24)21-14-15-9-5-3-6-10-15/h3-5,7-8,11-12,15,18H,2,6,9-10,13-14H2,1H3,(H,21,24).
What are the key properties of ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 71879421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).