N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide

C24H22FN3O4 — CID 151762981

IUPACN-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(/C=C2/C(C)=C(CNC(=O)c3cn[nH]c3)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C24H22FN3O4/c1-13-18(6-14-7-21(31-2)23(29)22(8-14)32-3)17-5-4-16(25)9-19(17)20(13)12-26-24(30)15-10-27-28-11-15/h4-11,29H,12H2,1-3H3,(H,26,30)(H,27,28)/b18-6-
InChIKeyRQYOJKFKQLSLMS-FXBPXSCXSA-N
MW435.46 g/mol
LogP4.03
Rot. Bonds6

About N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide

N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 151762981) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID151762981
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC NameN-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(/C=C2/C(C)=C(CNC(=O)c3cn[nH]c3)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C24H22FN3O4/c1-13-18(6-14-7-21(31-2)23(29)22(8-14)32-3)17-5-4-16(25)9-19(17)20(13)12-26-24(30)15-10-27-28-11-15/h4-11,29H,12H2,1-3H3,(H,26,30)(H,27,28)/b18-6-
InChIKeyRQYOJKFKQLSLMS-FXBPXSCXSA-N
XLogP4.03
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 159473927
2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 150960311
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
CID 163534227
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121424101
[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid
CID 151835217
2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010

Frequently Asked Questions

What is the IUPAC name of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide (CID 151762981) is N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide is COc1cc(/C=C2/C(C)=C(CNC(=O)c3cn[nH]c3)c3cc(F)ccc32)cc(OC)c1O.
What is the InChIKey of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is RQYOJKFKQLSLMS-FXBPXSCXSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-13-18(6-14-7-21(31-2)23(29)22(8-14)32-3)17-5-4-16(25)9-19(17)20(13)12-26-24(30)15-10-27-28-11-15/h4-11,29H,12H2,1-3H3,(H,26,30)(H,27,28)/b18-6-.
What are the key properties of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide?
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 151762981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).