fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate

C20H13FN4O3 — CID 143770021

IUPACfluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate
SMILESCc1c(-c2ccc(C#N)c(O)c2)c(C#N)nn1Cc1ccc(C(=O)OF)cc1
InChIInChI=1S/C20H13FN4O3/c1-12-19(15-6-7-16(9-22)18(26)8-15)17(10-23)24-25(12)11-13-2-4-14(5-3-13)20(27)28-21/h2-8,26H,11H2,1H3
InChIKeyXLIGFTIZSIAFBW-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.40
Rot. Bonds4

About fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate

fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate (PubChem CID 143770021) has the molecular formula C20H13FN4O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namefluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate
PubChem CID143770021
Molecular FormulaC20H13FN4O3
Molecular Weight376.35 g/mol
Exact Mass376.10
IUPAC Namefluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate
SMILESCc1c(-c2ccc(C#N)c(O)c2)c(C#N)nn1Cc1ccc(C(=O)OF)cc1
InChIInChI=1S/C20H13FN4O3/c1-12-19(15-6-7-16(9-22)18(26)8-15)17(10-23)24-25(12)11-13-2-4-14(5-3-13)20(27)28-21/h2-8,26H,11H2,1H3
InChIKeyXLIGFTIZSIAFBW-UHFFFAOYSA-N
XLogP3.40
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

[1-[[[4-[[3-amino-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoyl]amino]methyl]cyclopropyl] hypofluorite
CID 143769955
butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate
CID 143769920
[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769944
ethyl 5-(4-cyano-3-hydroxyphenyl)pyridine-3-carboxylate
CID 69355460
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
[(1R)-1-cyanoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063956
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 68505374
2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
CID 143769891
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802

Frequently Asked Questions

What is the IUPAC name of fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate (CID 143770021) is fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate is Cc1c(-c2ccc(C#N)c(O)c2)c(C#N)nn1Cc1ccc(C(=O)OF)cc1.
What is the InChIKey of fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate?
The InChIKey is XLIGFTIZSIAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O3/c1-12-19(15-6-7-16(9-22)18(26)8-15)17(10-23)24-25(12)11-13-2-4-14(5-3-13)20(27)28-21/h2-8,26H,11H2,1H3.
What are the key properties of fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate?
fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate has a molecular weight of 376.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 143770021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).