(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H16Cl2N4O3 — CID 1087954

IUPAC(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(OC)c(-c2[nH]nc3c2[C@H](c2cccc(Cl)c2Cl)C(C#N)=C(N)O3)c1
InChIInChI=1S/C21H16Cl2N4O3/c1-28-10-6-7-15(29-2)12(8-10)19-17-16(11-4-3-5-14(22)18(11)23)13(9-24)20(25)30-21(17)27-26-19/h3-8,16H,25H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyDQAUZIMJGVJNNZ-MRXNPFEDSA-N
MW443.29 g/mol
LogP4.62
Rot. Bonds4

About (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1087954) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1087954
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(OC)c(-c2[nH]nc3c2[C@H](c2cccc(Cl)c2Cl)C(C#N)=C(N)O3)c1
InChIInChI=1S/C21H16Cl2N4O3/c1-28-10-6-7-15(29-2)12(8-10)19-17-16(11-4-3-5-14(22)18(11)23)13(9-24)20(25)30-21(17)27-26-19/h3-8,16H,25H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyDQAUZIMJGVJNNZ-MRXNPFEDSA-N
XLogP4.62
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-3-(2,5-dimethoxyphenyl)-4-(furan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946490
6-amino-3-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155375
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212680
(4S)-6-amino-3-(2,5-dimethoxyphenyl)-4-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087959
6-amino-3-(2,5-dimethoxyphenyl)-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946260
(4S)-6-amino-4-(2,3-dichlorophenyl)-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212611
6-amino-4-(2,3-dichlorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 22330915
(4R)-6-amino-4-(2,3-dichlorophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1115061
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1322829
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044795
(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1087954) is (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(OC)c(-c2[nH]nc3c2[C@H](c2cccc(Cl)c2Cl)C(C#N)=C(N)O3)c1.
What is the InChIKey of (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is DQAUZIMJGVJNNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-28-10-6-7-15(29-2)12(8-10)19-17-16(11-4-3-5-14(22)18(11)23)13(9-24)20(25)30-21(17)27-26-19/h3-8,16H,25H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 443.29 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1087954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).