2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

C14H11FN4O — CID 719870

IUPAC2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccccc1F)C(C#N)C#N
InChIInChI=1S/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,13H,1H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyGWKBIGIUOBMMJR-CYBMUJFWSA-N
MW270.27 g/mol
LogP1.95
Rot. Bonds3

About 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 719870) has the molecular formula C14H11FN4O and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID719870
Molecular FormulaC14H11FN4O
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccccc1F)C(C#N)C#N
InChIInChI=1S/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,13H,1H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyGWKBIGIUOBMMJR-CYBMUJFWSA-N
XLogP1.95
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3915724
2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile
CID 682863
2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 682280
2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 701597
ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
CID 102489421
2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 4004988
4-[(4-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3146764
2-(2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54886939
4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 139229933
4-[(3-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3164617
(2R)-2-(2-fluorophenyl)-2-(methylamino)acetonitrile
CID 28520327

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 719870) is 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1F)C(C#N)C#N.
What is the InChIKey of 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is GWKBIGIUOBMMJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11FN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,13H,1H3,(H2,18,19,20)/t13-/m1/s1.
What are the key properties of 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 270.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).