ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate

C26H32N4O4 — CID 102141302

IUPACethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@H]1C(=C2CCCCC2)C=C[C@@H]1c1ccccc1-n1cccn1
InChIInChI=1S/C26H32N4O4/c1-3-33-25(31)28-30(26(32)34-4-2)24-20(19-11-6-5-7-12-19)15-16-22(24)21-13-8-9-14-23(21)29-18-10-17-27-29/h8-10,13-18,22,24H,3-7,11-12H2,1-2H3,(H,28,31)/t22-,24+/m1/s1
InChIKeyGDEJZERHPVPBQQ-VWNXMTODSA-N
MW464.57 g/mol
LogP5.27
Rot. Bonds5

About ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate

ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 102141302) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
PubChem CID102141302
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Nameethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@H]1C(=C2CCCCC2)C=C[C@@H]1c1ccccc1-n1cccn1
InChIInChI=1S/C26H32N4O4/c1-3-33-25(31)28-30(26(32)34-4-2)24-20(19-11-6-5-7-12-19)15-16-22(24)21-13-8-9-14-23(21)29-18-10-17-27-29/h8-10,13-18,22,24H,3-7,11-12H2,1-2H3,(H,28,31)/t22-,24+/m1/s1
InChIKeyGDEJZERHPVPBQQ-VWNXMTODSA-N
XLogP5.27
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 135022616
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 102126436
ethyl N-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]carbamate
CID 87018917
ethyl N-(ethoxycarbonylamino)-N-[(1S)-2-(2-methoxyphenyl)cyclopent-3-en-1-yl]carbamate
CID 101427492
ethyl 2-hydroxy-2-(2-pyrazol-1-ylphenyl)acetate
CID 117367533
ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
CID 135023087
ethyl 3-pyrazol-1-ylpyridine-2-carboxylate
CID 141444753
ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
CID 102141299
ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 122145844
ethyl N-[(1S,2S)-2-benzylcyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 101430909
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate
CID 134841404

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate (CID 102141302) is ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)[C@H]1C(=C2CCCCC2)C=C[C@@H]1c1ccccc1-n1cccn1.
What is the InChIKey of ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is GDEJZERHPVPBQQ-VWNXMTODSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-33-25(31)28-30(26(32)34-4-2)24-20(19-11-6-5-7-12-19)15-16-22(24)21-13-8-9-14-23(21)29-18-10-17-27-29/h8-10,13-18,22,24H,3-7,11-12H2,1-2H3,(H,28,31)/t22-,24+/m1/s1.
What are the key properties of ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate?
ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 464.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 102141302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).