ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate

C16H22N4O3 — CID 70270187

IUPACethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(CC)C(C(=O)NNCc2ccccc2)C1
InChIInChI=1S/C16H22N4O3/c1-3-20-14(10-13(19-20)16(22)23-4-2)15(21)18-17-11-12-8-6-5-7-9-12/h5-9,14,17H,3-4,10-11H2,1-2H3,(H,18,21)
InChIKeyQBOVQWNDSXXXEH-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.82
Rot. Bonds7

About ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 70270187) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID70270187
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(CC)C(C(=O)NNCc2ccccc2)C1
InChIInChI=1S/C16H22N4O3/c1-3-20-14(10-13(19-20)16(22)23-4-2)15(21)18-17-11-12-8-6-5-7-9-12/h5-9,14,17H,3-4,10-11H2,1-2H3,(H,18,21)
InChIKeyQBOVQWNDSXXXEH-UHFFFAOYSA-N
XLogP0.82
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate (CID 70270187) is ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(CC)C(C(=O)NNCc2ccccc2)C1.
What is the InChIKey of ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is QBOVQWNDSXXXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-20-14(10-13(19-20)16(22)23-4-2)15(21)18-17-11-12-8-6-5-7-9-12/h5-9,14,17H,3-4,10-11H2,1-2H3,(H,18,21).
What are the key properties of ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 70270187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).