(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H20N6O — CID 1028471

IUPAC(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c([C@@H]2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CCC3)cnn1C
InChIInChI=1S/C22H20N6O/c1-13-16(12-26-27(13)2)20-15(11-24)22(25)28(17-7-4-3-6-14(17)10-23)18-8-5-9-19(29)21(18)20/h3-4,6-7,12,20H,5,8-9,25H2,1-2H3/t20-/m0/s1
InChIKeyZCFLXRQEYCOUSV-FQEVSTJZSA-N
MW384.44 g/mol
LogP2.90
Rot. Bonds2

About (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1028471) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1028471
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c([C@@H]2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CCC3)cnn1C
InChIInChI=1S/C22H20N6O/c1-13-16(12-26-27(13)2)20-15(11-24)22(25)28(17-7-4-3-6-14(17)10-23)18-8-5-9-19(29)21(18)20/h3-4,6-7,12,20H,5,8-9,25H2,1-2H3/t20-/m0/s1
InChIKeyZCFLXRQEYCOUSV-FQEVSTJZSA-N
XLogP2.90
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512
2-amino-1-(2-chlorophenyl)-4-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4083387
(4R)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841816
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-4-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4155891
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23969940
(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287526
pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
CID 163332777
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
(4S)-2-amino-4-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844389

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1028471) is (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1c([C@@H]2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CCC3)cnn1C.
What is the InChIKey of (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZCFLXRQEYCOUSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N6O/c1-13-16(12-26-27(13)2)20-15(11-24)22(25)28(17-7-4-3-6-14(17)10-23)18-8-5-9-19(29)21(18)20/h3-4,6-7,12,20H,5,8-9,25H2,1-2H3/t20-/m0/s1.
What are the key properties of (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 384.44 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1028471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).