(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C18H14ClN5O — CID 1374279

IUPAC(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc3cccc(C)c3nc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C18H14ClN5O/c1-8-4-3-5-10-6-11(16(19)22-15(8)10)14-12(7-20)17(21)25-18-13(14)9(2)23-24-18/h3-6,14H,21H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyQWHOOIXWMABMCJ-AWEZNQCLSA-N
MW351.80 g/mol
LogP3.45
Rot. Bonds1

About (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1374279) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1374279
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc3cccc(C)c3nc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C18H14ClN5O/c1-8-4-3-5-10-6-11(16(19)22-15(8)10)14-12(7-20)17(21)25-18-13(14)9(2)23-24-18/h3-6,14H,21H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyQWHOOIXWMABMCJ-AWEZNQCLSA-N
XLogP3.45
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4R)-6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1374282
6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3167678
methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1374274
(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1034721
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 854124
(4R)-6-amino-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
(4S)-6-amino-3-methyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 719869
(4R)-6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675917
6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260
(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 683071

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1374279) is (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1cc3cccc(C)c3nc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QWHOOIXWMABMCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-8-4-3-5-10-6-11(16(19)22-15(8)10)14-12(7-20)17(21)25-18-13(14)9(2)23-24-18/h3-6,14H,21H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 351.80 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1374279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).