4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile

C23H22N6O — CID 54580344

IUPAC4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIInChI=1S/C23H22N6O/c24-13-17-5-7-20(8-6-17)28-11-12-29(22-4-2-1-3-21(22)28)23(30)27-10-9-18(16-27)19-14-25-26-15-19/h1-8,14-15,18H,9-12,16H2,(H,25,26)
InChIKeyDVTZYCXRHRPMGI-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.85
Rot. Bonds2

About 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile

4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile (PubChem CID 54580344) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
PubChem CID54580344
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIInChI=1S/C23H22N6O/c24-13-17-5-7-20(8-6-17)28-11-12-29(22-4-2-1-3-21(22)28)23(30)27-10-9-18(16-27)19-14-25-26-15-19/h1-8,14-15,18H,9-12,16H2,(H,25,26)
InChIKeyDVTZYCXRHRPMGI-UHFFFAOYSA-N
XLogP3.85
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diethyl-5-(3-m-tolyl-1H-pyrazol-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 22063925
1,3-diethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581376
1,3-dimethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581414
1,3-diethyl-5-[4-(3-methylphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10383002
1,3-diethyl-5-(4-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647070
(4-(1H-pyrazol-4-yl)piperidin-1-yl)(3,4-dihydroquinolin-1(2H)-yl)methanone
CID 24896062
Rock-IN-D2
CID 45380564
(3-(1H-pyrazol-4-yl)pyrrolidin-1-yl)(3,4-dihydroquinolin-1(2H)-yl)methanone
CID 54580343
[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]-spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-ylmethanone
CID 54581344
(3-(1H-pyrazol-4-yl)pyrrolidin-1-yl)(3,4-dihydroquinoxalin-1(2H)-yl)methanone
CID 54583350
(3-(1H-pyrazol-4-yl)pyrrolidin-1-yl)(4-methyl-3,4-dihydroquinoxalin-1(2H)-yl)methanone
CID 54584300
4-(4-(3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl)-3,4-dihydroquinoxalin-1(2H)-yl)benzamide
CID 54586218

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile (CID 54580344) is 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1.
What is the InChIKey of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
The InChIKey is DVTZYCXRHRPMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-13-17-5-7-20(8-6-17)28-11-12-29(22-4-2-1-3-21(22)28)23(30)27-10-9-18(16-27)19-14-25-26-15-19/h1-8,14-15,18H,9-12,16H2,(H,25,26).
What are the key properties of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile is sourced from PubChem (CID 54580344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).