3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide

C17H16FN3O2 — CID 163678707

IUPAC3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCn1nccc1-c1cc(NC(=O)C2=CC(F)=CCC2)ccc1O
InChIInChI=1S/C17H16FN3O2/c1-21-15(7-8-19-21)14-10-13(5-6-16(14)22)20-17(23)11-3-2-4-12(18)9-11/h4-10,22H,2-3H2,1H3,(H,20,23)
InChIKeyJIZHDPDQODUUPY-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.30
Rot. Bonds3

About 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide

3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 163678707) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID163678707
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCn1nccc1-c1cc(NC(=O)C2=CC(F)=CCC2)ccc1O
InChIInChI=1S/C17H16FN3O2/c1-21-15(7-8-19-21)14-10-13(5-6-16(14)22)20-17(23)11-3-2-4-12(18)9-11/h4-10,22H,2-3H2,1H3,(H,20,23)
InChIKeyJIZHDPDQODUUPY-UHFFFAOYSA-N
XLogP3.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[1-(4-Hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
CID 15986929
(R)-2-(3-(1-(4-hydroxyphenyl)-5-methyl-1H-pyrazol-4-yl)-2-methylpropanamido)cyclohex-1-enecarboxylic acid
CID 44586212
2-Hydroxy-5-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624675
4-Amino-2-(pyrazol-1-ylmethyl)phenol;dihydrochloride
CID 145987874
5-fluoro-2-hydroxy-N-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]benzamide
CID 71860641
N-(4-hydroxy-2-methylphenyl)-2-(1-phenylpyrazol-3-yl)acetamide
CID 71971436
N-[1-(2-hydroxyphenyl)propyl]-3-pyrazol-1-ylpropanamide
CID 75393431
N-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 138016933
4-fluoro-N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 24888669
3-fluoro-N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 24888832
2-fluoro-N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 24889003
3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 24890362

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide (CID 163678707) is 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide is Cn1nccc1-c1cc(NC(=O)C2=CC(F)=CCC2)ccc1O.
What is the InChIKey of 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is JIZHDPDQODUUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-21-15(7-8-19-21)14-10-13(5-6-16(14)22)20-17(23)11-3-2-4-12(18)9-11/h4-10,22H,2-3H2,1H3,(H,20,23).
What are the key properties of 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 313.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 163678707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).