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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Related Compounds

ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522027
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617
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 (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522520
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56506985
ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521489

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).