ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate

C22H22N4O3 — CID 47040148

IUPACethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C22H22N4O3/c1-2-29-21(27)13-8-17-4-9-19(10-5-17)25-22(28)23-16-18-6-11-20(12-7-18)26-15-3-14-24-26/h3-15H,2,16H2,1H3,(H2,23,25,28)/b13-8+
InChIKeyCMXFZHGZNUWILR-MDWZMJQESA-N
MW390.44 g/mol
LogP3.77
Rot. Bonds7

About ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate (PubChem CID 47040148) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate
PubChem CID47040148
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C22H22N4O3/c1-2-29-21(27)13-8-17-4-9-19(10-5-17)25-22(28)23-16-18-6-11-20(12-7-18)26-15-3-14-24-26/h3-15H,2,16H2,1H3,(H2,23,25,28)/b13-8+
InChIKeyCMXFZHGZNUWILR-MDWZMJQESA-N
XLogP3.77
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 17283784
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
1-[3-(2-pyrazol-1-ylethoxy)phenyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55836595
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
1-amino-N-[(4-pyrazol-1-ylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119290430
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
4-(cyclopropylcarbamoylamino)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55838098
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate
CID 75362641

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate (CID 47040148) is ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate?
The InChIKey is CMXFZHGZNUWILR-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22N4O3/c1-2-29-21(27)13-8-17-4-9-19(10-5-17)25-22(28)23-16-18-6-11-20(12-7-18)26-15-3-14-24-26/h3-15H,2,16H2,1H3,(H2,23,25,28)/b13-8+.
What are the key properties of ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 47040148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).