ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate

C18H22N4O4 — CID 134112775

IUPACethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate
SMILESCCOC(=O)/C=C(\N)Nc1nn(Cc2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C18H22N4O4/c1-3-25-16(23)10-15(19)20-17-14(18(24)26-4-2)12-22(21-17)11-13-8-6-5-7-9-13/h5-10,12H,3-4,11,19H2,1-2H3,(H,20,21)/b15-10+
InChIKeyRCVPFDGHHNOBBT-XNTDXEJSSA-N
MW358.40 g/mol
LogP1.88
Rot. Bonds8

About ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate

ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate (PubChem CID 134112775) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate
PubChem CID134112775
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate
SMILESCCOC(=O)/C=C(\N)Nc1nn(Cc2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C18H22N4O4/c1-3-25-16(23)10-15(19)20-17-14(18(24)26-4-2)12-22(21-17)11-13-8-6-5-7-9-13/h5-10,12H,3-4,11,19H2,1-2H3,(H,20,21)/b15-10+
InChIKeyRCVPFDGHHNOBBT-XNTDXEJSSA-N
XLogP1.88
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
ethyl 5-amino-1-(3,5-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 2111481
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211029
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211116
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypentyl)pyrazole-4-carboxylate
CID 25211121
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25190987
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 44574417
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate
CID 44574652
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 44574689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate (CID 134112775) is ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate is CCOC(=O)/C=C(\N)Nc1nn(Cc2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate?
The InChIKey is RCVPFDGHHNOBBT-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-25-16(23)10-15(19)20-17-14(18(24)26-4-2)12-22(21-17)11-13-8-6-5-7-9-13/h5-10,12H,3-4,11,19H2,1-2H3,(H,20,21)/b15-10+.
What are the key properties of ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate?
ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 134112775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).