ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)

C23H33F3N4O3 — CID 143269506

IUPACethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)
SMILESC=CC.C=CC.CC.CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2NC(=O)NC)cc1
InChIInChI=1S/C15H15F3N4O3.2C3H6.C2H6/c1-3-25-13(23)9-4-6-10(7-5-9)22-12(20-14(24)19-2)8-11(21-22)15(16,17)18;2*1-3-2;1-2/h4-8H,3H2,1-2H3,(H2,19,20,24);2*3H,1H2,2H3;1-2H3
InChIKeyNETNRXHPBAXIGX-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.23
Rot. Bonds4

About ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)

ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene) (PubChem CID 143269506) has the molecular formula C23H33F3N4O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene).

Molecular Properties

Compound Nameethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)
PubChem CID143269506
Molecular FormulaC23H33F3N4O3
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Nameethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)
SMILESC=CC.C=CC.CC.CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2NC(=O)NC)cc1
InChIInChI=1S/C15H15F3N4O3.2C3H6.C2H6/c1-3-25-13(23)9-4-6-10(7-5-9)22-12(20-14(24)19-2)8-11(21-22)15(16,17)18;2*1-3-2;1-2/h4-8H,3H2,1-2H3,(H2,19,20,24);2*3H,1H2,2H3;1-2H3
InChIKeyNETNRXHPBAXIGX-UHFFFAOYSA-N
XLogP6.23
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate
CID 4013085
2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
CID 16276659
ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
Methyl 4-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
CID 134142067
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
CID 4847625
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
Ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
CID 51116434

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)?
The IUPAC name of ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene) (CID 143269506) is ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene).
What is the SMILES notation for ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)?
The canonical SMILES for ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene) is C=CC.C=CC.CC.CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2NC(=O)NC)cc1.
What is the InChIKey of ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)?
The InChIKey is NETNRXHPBAXIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3.2C3H6.C2H6/c1-3-25-13(23)9-4-6-10(7-5-9)22-12(20-14(24)19-2)8-11(21-22)15(16,17)18;2*1-3-2;1-2/h4-8H,3H2,1-2H3,(H2,19,20,24);2*3H,1H2,2H3;1-2H3.
What are the key properties of ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)?
ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene) has a molecular weight of 470.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene) is sourced from PubChem (CID 143269506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).