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

C14H10Cl2N4O — CID 98614149

IUPAC2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NNC(=O)[C@H]1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N
InChIInChI=1S/C14H10Cl2N4O/c1-7-12(14(21)20-19-7)13(8(5-17)6-18)10-3-2-9(15)4-11(10)16/h2-4,8,12-13H,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyNYONHGJTTBHWMA-OLZOCXBDSA-N
MW321.17 g/mol
LogP2.86
Rot. Bonds3

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

2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile (PubChem CID 98614149) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
PubChem CID98614149
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NNC(=O)[C@H]1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N
InChIInChI=1S/C14H10Cl2N4O/c1-7-12(14(21)20-19-7)13(8(5-17)6-18)10-3-2-9(15)4-11(10)16/h2-4,8,12-13H,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyNYONHGJTTBHWMA-OLZOCXBDSA-N
XLogP2.86
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The IUPAC name of 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile (CID 98614149) is 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile is CC1=NNC(=O)[C@H]1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N.
What is the InChIKey of 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The InChIKey is NYONHGJTTBHWMA-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-7-12(14(21)20-19-7)13(8(5-17)6-18)10-3-2-9(15)4-11(10)16/h2-4,8,12-13H,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 321.17 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 98614149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).