ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine

C20H28F2N4O3 — CID 142995030

IUPACethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine
SMILESC/C=C(\C)F.C=CCN.CC.O=Cc1[nH]ncc1NC(=O)c1c(O)cccc1F
InChIInChI=1S/C11H8FN3O3.C4H7F.C3H7N.C2H6/c12-6-2-1-3-9(17)10(6)11(18)14-7-4-13-15-8(7)5-16;1-3-4(2)5;1-2-3-4;1-2/h1-5,17H,(H,13,15)(H,14,18);3H,1-2H3;2H,1,3-4H2;1-2H3/b;4-3+;;
InChIKeyOYOHDZMZHDFGJG-NXZCPFRHSA-N
MW410.47 g/mol
LogP4.36
Rot. Bonds4

About ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine

ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine (PubChem CID 142995030) has the molecular formula C20H28F2N4O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine.

Molecular Properties

Compound Nameethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine
PubChem CID142995030
Molecular FormulaC20H28F2N4O3
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Nameethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine
SMILESC/C=C(\C)F.C=CCN.CC.O=Cc1[nH]ncc1NC(=O)c1c(O)cccc1F
InChIInChI=1S/C11H8FN3O3.C4H7F.C3H7N.C2H6/c12-6-2-1-3-9(17)10(6)11(18)14-7-4-13-15-8(7)5-16;1-3-4(2)5;1-2-3-4;1-2/h1-5,17H,(H,13,15)(H,14,18);3H,1-2H3;2H,1,3-4H2;1-2H3/b;4-3+;;
InChIKeyOYOHDZMZHDFGJG-NXZCPFRHSA-N
XLogP4.36
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide
CID 142995031
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine
CID 143263503
2,6-dichloro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;ethanamine;N-methylpropan-1-amine
CID 142995094
4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane
CID 143263702
ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 59733474
2-fluoro-6-hydroxy-N-(3-hydroxy-2-methylphenyl)benzamide
CID 107015430
2,6-difluoro-N-[5-(4-iodophenyl)-1H-pyrazol-4-yl]benzamide
CID 66770779
N-[2-(ethylaminomethyl)phenyl]-2-fluoro-6-hydroxybenzamide
CID 107015784
4-[(2,6-difluorobenzoyl)amino]-N-(2-propylpentyl)-1H-pyrazole-5-carboxamide
CID 70304735
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-6-hydroxybenzamide
CID 107014898
2-fluoro-6-hydroxy-N-(2-methyl-3-pyridinyl)benzamide
CID 104917973
4-[(2,6-difluorobenzoyl)amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 24864079

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine?
The IUPAC name of ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine (CID 142995030) is ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine.
What is the SMILES notation for ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine?
The canonical SMILES for ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine is C/C=C(\C)F.C=CCN.CC.O=Cc1[nH]ncc1NC(=O)c1c(O)cccc1F.
What is the InChIKey of ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine?
The InChIKey is OYOHDZMZHDFGJG-NXZCPFRHSA-N. The full InChI is InChI=1S/C11H8FN3O3.C4H7F.C3H7N.C2H6/c12-6-2-1-3-9(17)10(6)11(18)14-7-4-13-15-8(7)5-16;1-3-4(2)5;1-2-3-4;1-2/h1-5,17H,(H,13,15)(H,14,18);3H,1-2H3;2H,1,3-4H2;1-2H3/b;4-3+;;.
What are the key properties of ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine?
ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine has a molecular weight of 410.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine is sourced from PubChem (CID 142995030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).