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

C21H15Cl2N5O5 — CID 40844800

IUPAC(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H15Cl2N5O5/c1-2-32-15-7-10(6-14(19(15)29)28(30)31)16-11(8-24)20(25)33-21-17(16)18(26-27-21)9-3-4-12(22)13(23)5-9/h3-7,16,29H,2,25H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyMVFGQGIBPPACDD-MRXNPFEDSA-N
MW488.29 g/mol
LogP4.61
Rot. Bonds5

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

(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40844800) has the molecular formula C21H15Cl2N5O5 and a molecular weight of 488.29 g/mol. Its IUPAC name is (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40844800
Molecular FormulaC21H15Cl2N5O5
Molecular Weight488.29 g/mol
Exact Mass487.05
IUPAC Name(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H15Cl2N5O5/c1-2-32-15-7-10(6-14(19(15)29)28(30)31)16-11(8-24)20(25)33-21-17(16)18(26-27-21)9-3-4-12(22)13(23)5-9/h3-7,16,29H,2,25H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyMVFGQGIBPPACDD-MRXNPFEDSA-N
XLogP4.61
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844201
(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044687
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3845908
[4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate
CID 92905507
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1224991
6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
(4S)-6-amino-3-tert-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 93151774
[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1212618
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3982673

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40844800) is (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is MVFGQGIBPPACDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H15Cl2N5O5/c1-2-32-15-7-10(6-14(19(15)29)28(30)31)16-11(8-24)20(25)33-21-17(16)18(26-27-21)9-3-4-12(22)13(23)5-9/h3-7,16,29H,2,25H2,1H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 488.29 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40844800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).