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

C14H11ClN4O — CID 98158234

IUPAC2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NNC(=O)[C@H]1[C@H](c1ccccc1Cl)C(C#N)C#N
InChIInChI=1S/C14H11ClN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyCGIUQBUFLCZXKJ-OLZOCXBDSA-N
MW286.72 g/mol
LogP2.21
Rot. Bonds3

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

2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile (PubChem CID 98158234) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
PubChem CID98158234
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NNC(=O)[C@H]1[C@H](c1ccccc1Cl)C(C#N)C#N
InChIInChI=1S/C14H11ClN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyCGIUQBUFLCZXKJ-OLZOCXBDSA-N
XLogP2.21
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile with MolForge

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Related Compounds

2-[(2-fluorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 4004988
2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
CID 98614149
(4R)-4-[(2-chlorophenyl)-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 1204703
2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
CID 2840303
2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1239144
(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
CID 1163255
4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 12699072
2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66478242
2-(2-chlorophenyl)-2-[3-(methylamino)azetidin-1-yl]acetonitrile
CID 121209820
2-[1-(2-chlorophenyl)-2-quinolin-2-ylethyl]propanedinitrile
CID 135027760
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-[(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedinitrile
CID 24885114

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The IUPAC name of 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile (CID 98158234) is 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile is CC1=NNC(=O)[C@H]1[C@H](c1ccccc1Cl)C(C#N)C#N.
What is the InChIKey of 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The InChIKey is CGIUQBUFLCZXKJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-8-12(14(20)19-18-8)13(9(6-16)7-17)10-4-2-3-5-11(10)15/h2-5,9,12-13H,1H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 286.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 98158234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).