N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H14F4N4O3 — CID 154645609

IUPACN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(O)cc3)c2C(F)(F)F)ccc1F
InChIInChI=1S/C20H14F4N4O3/c1-2-17(30)27-16-9-11(3-8-15(16)21)26-19(31)14-10-25-28(18(14)20(22,23)24)12-4-6-13(29)7-5-12/h2-10,29H,1H2,(H,26,31)(H,27,30)
InChIKeyVYQQREYIJTWMAW-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.11
Rot. Bonds5

About N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 154645609) has the molecular formula C20H14F4N4O3 and a molecular weight of 434.35 g/mol. Its IUPAC name is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID154645609
Molecular FormulaC20H14F4N4O3
Molecular Weight434.35 g/mol
Exact Mass434.10
IUPAC NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(O)cc3)c2C(F)(F)F)ccc1F
InChIInChI=1S/C20H14F4N4O3/c1-2-17(30)27-16-9-11(3-8-15(16)21)26-19(31)14-10-25-28(18(14)20(22,23)24)12-4-6-13(29)7-5-12/h2-10,29H,1H2,(H,26,31)(H,27,30)
InChIKeyVYQQREYIJTWMAW-UHFFFAOYSA-N
XLogP4.11
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[1-(4-hydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]propanamido}benzoic acid
CID 24741307
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
1-(4-methoxyphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327058
N-(2-hydroxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25595919
1-(4-fluorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 33949844
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127050793
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127051687
1-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808020
1-[1-(4-Hydroxyphenyl)-5-methylpyrazol-4-yl]butan-1-one
CID 118711198
N-(3-amino-5-chlorophenyl)-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146167536
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
CID 139443020
N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 28742932

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 154645609) is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(O)cc3)c2C(F)(F)F)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VYQQREYIJTWMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3/c1-2-17(30)27-16-9-11(3-8-15(16)21)26-19(31)14-10-25-28(18(14)20(22,23)24)12-4-6-13(29)7-5-12/h2-10,29H,1H2,(H,26,31)(H,27,30).
What are the key properties of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 434.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 154645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).