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

C22H19N5O6 — CID 92848175

IUPAC(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)c(OC)c1
InChIInChI=1S/C22H19N5O6/c1-30-13-8-15(31-2)18(16(9-13)32-3)17-14(10-23)21(24)33-22-19(17)20(25-26-22)11-5-4-6-12(7-11)27(28)29/h4-9,17H,24H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyPNQNEDLMLRRRQA-KRWDZBQOSA-N
MW449.42 g/mol
LogP3.23
Rot. Bonds6

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

(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 92848175) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID92848175
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)c(OC)c1
InChIInChI=1S/C22H19N5O6/c1-30-13-8-15(31-2)18(16(9-13)32-3)17-14(10-23)21(24)33-22-19(17)20(25-26-22)11-5-4-6-12(7-11)27(28)29/h4-9,17H,24H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyPNQNEDLMLRRRQA-KRWDZBQOSA-N
XLogP3.23
TPSA158.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-amino-3-(3-nitrophenyl)-4-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844732
(4S)-6-amino-3-(3-nitrophenyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1371381
(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279484
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3845908
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
(4S)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1398676
(4R)-6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1390738

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 92848175) is (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)c(OC)c1.
What is the InChIKey of (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PNQNEDLMLRRRQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19N5O6/c1-30-13-8-15(31-2)18(16(9-13)32-3)17-14(10-23)21(24)33-22-19(17)20(25-26-22)11-5-4-6-12(7-11)27(28)29/h4-9,17H,24H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 449.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 92848175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).