ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

C21H18FN3O3 — CID 98745143

IUPACethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)/C=C/c3ccccc3F)c2)n1
InChIInChI=1S/C21H18FN3O3/c1-2-28-21(27)19-12-13-25(24-19)17-8-5-7-16(14-17)23-20(26)11-10-15-6-3-4-9-18(15)22/h3-14H,2H2,1H3,(H,23,26)/b11-10+
InChIKeyLYMBWFMJRAEOOO-ZHACJKMWSA-N
MW379.39 g/mol
LogP3.84
Rot. Bonds6

About ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 98745143) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID98745143
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Nameethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)/C=C/c3ccccc3F)c2)n1
InChIInChI=1S/C21H18FN3O3/c1-2-28-21(27)19-12-13-25(24-19)17-8-5-7-16(14-17)23-20(26)11-10-15-6-3-4-9-18(15)22/h3-14H,2H2,1H3,(H,23,26)/b11-10+
InChIKeyLYMBWFMJRAEOOO-ZHACJKMWSA-N
XLogP3.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 47071352
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CID 55688624
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ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
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CID 55711421
(E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 31916885
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
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ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55963220
ethyl 1-[3-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55766173
ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 47042107
ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate (CID 98745143) is ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)/C=C/c3ccccc3F)c2)n1.
What is the InChIKey of ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is LYMBWFMJRAEOOO-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-2-28-21(27)19-12-13-25(24-19)17-8-5-7-16(14-17)23-20(26)11-10-15-6-3-4-9-18(15)22/h3-14H,2H2,1H3,(H,23,26)/b11-10+.
What are the key properties of ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 98745143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).