(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H14Cl2N4O — CID 983486

IUPAC(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C20H14Cl2N4O/c1-11-17-18(12-5-7-13(21)8-6-12)16(10-23)19(24)27-20(17)26(25-11)15-4-2-3-14(22)9-15/h2-9,18H,24H2,1H3/t18-/m1/s1
InChIKeyRGQHSGXBQAXBJO-GOSISDBHSA-N
MW397.27 g/mol
LogP4.71
Rot. Bonds2

About (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 983486) has the molecular formula C20H14Cl2N4O and a molecular weight of 397.27 g/mol. Its IUPAC name is (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID983486
Molecular FormulaC20H14Cl2N4O
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C20H14Cl2N4O/c1-11-17-18(12-5-7-13(21)8-6-12)16(10-23)19(24)27-20(17)26(25-11)15-4-2-3-14(22)9-15/h2-9,18H,24H2,1H3/t18-/m1/s1
InChIKeyRGQHSGXBQAXBJO-GOSISDBHSA-N
XLogP4.71
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2910963
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452
6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 5153784
(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1261678
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2196634
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 5211274
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 983486) is (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is RGQHSGXBQAXBJO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H14Cl2N4O/c1-11-17-18(12-5-7-13(21)8-6-12)16(10-23)19(24)27-20(17)26(25-11)15-4-2-3-14(22)9-15/h2-9,18H,24H2,1H3/t18-/m1/s1.
What are the key properties of (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 397.27 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 983486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).