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

C19H13FN4O — CID 685988

IUPAC2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
SMILESN#CC(C#N)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)NN=C1c1ccccc1
InChIInChI=1S/C19H13FN4O/c20-15-8-6-12(7-9-15)16(14(10-21)11-22)17-18(23-24-19(17)25)13-4-2-1-3-5-13/h1-9,14,16-17H,(H,24,25)/t16-,17+/m1/s1
InChIKeyDVVIWEUAHBJOQR-SJORKVTESA-N
MW332.34 g/mol
LogP2.72
Rot. Bonds4

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

2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile (PubChem CID 685988) has the molecular formula C19H13FN4O and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
PubChem CID685988
Molecular FormulaC19H13FN4O
Molecular Weight332.34 g/mol
Exact Mass332.11
IUPAC Name2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
SMILESN#CC(C#N)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)NN=C1c1ccccc1
InChIInChI=1S/C19H13FN4O/c20-15-8-6-12(7-9-15)16(14(10-21)11-22)17-18(23-24-19(17)25)13-4-2-1-3-5-13/h1-9,14,16-17H,(H,24,25)/t16-,17+/m1/s1
InChIKeyDVVIWEUAHBJOQR-SJORKVTESA-N
XLogP2.72
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-phenyl-4,5-dihydro-3(2H)-pyridazinone
CID 242935
3-Phenyl-5-pyrazolone
CID 78577
Benzo(h)cinnolin-8-carbonitrile, 2,3,4,4a,5,6-hexahydro-3-oxo-, (+-)-
CID 3078592
6-(4-Fluorophenyl)-4,5-dihydro-3(2H)-pyridazinone
CID 605878
N'-(1-methyl-2-phenylethylidene)cyclohexanecarbohydrazide
CID 5454795
trans-(1R,2R)-2-phenyl-N-[(E)-1-phenylethylideneamino]cyclopropane-1-carboxamide
CID 7124308
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 7334337
trans-(1R,2R)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 9565072
3-phenyl-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]propanamide
CID 9590714
cis-(1S,2R)-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-2-phenylcyclopropane-1-carboxamide
CID 9777606
trans-(1R,2R)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 25753841
trans-(1R,2R)-N-[(E)-1-(3-methylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73356996

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The IUPAC name of 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile (CID 685988) is 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile is N#CC(C#N)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)NN=C1c1ccccc1.
What is the InChIKey of 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
The InChIKey is DVVIWEUAHBJOQR-SJORKVTESA-N. The full InChI is InChI=1S/C19H13FN4O/c20-15-8-6-12(7-9-15)16(14(10-21)11-22)17-18(23-24-19(17)25)13-4-2-1-3-5-13/h1-9,14,16-17H,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile?
2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 332.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 685988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).