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

C20H24N4O4 — CID 135022616

IUPACethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C1CC=CC1c1ccccc1-n1cccn1
InChIInChI=1S/C20H24N4O4/c1-3-27-19(25)22-24(20(26)28-4-2)18-12-7-10-16(18)15-9-5-6-11-17(15)23-14-8-13-21-23/h5-11,13-14,16,18H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyACXAWRXBCPHYDO-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.40
Rot. Bonds5

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

ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate (PubChem CID 135022616) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
PubChem CID135022616
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C1CC=CC1c1ccccc1-n1cccn1
InChIInChI=1S/C20H24N4O4/c1-3-27-19(25)22-24(20(26)28-4-2)18-12-7-10-16(18)15-9-5-6-11-17(15)23-14-8-13-21-23/h5-11,13-14,16,18H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyACXAWRXBCPHYDO-UHFFFAOYSA-N
XLogP3.40
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate (CID 135022616) is ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate is CCOC(=O)NN(C(=O)OCC)C1CC=CC1c1ccccc1-n1cccn1.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
The InChIKey is ACXAWRXBCPHYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-27-19(25)22-24(20(26)28-4-2)18-12-7-10-16(18)15-9-5-6-11-17(15)23-14-8-13-21-23/h5-11,13-14,16,18H,3-4,12H2,1-2H3,(H,22,25).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate has a molecular weight of 384.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate is sourced from PubChem (CID 135022616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).