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

C21H16ClN5O5 — CID 40844201

IUPAC(4S)-6-amino-3-(4-chlorophenyl)-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)cc4)c32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H16ClN5O5/c1-2-31-15-8-11(7-14(19(15)28)27(29)30)16-13(9-23)20(24)32-21-17(16)18(25-26-21)10-3-5-12(22)6-4-10/h3-8,16,28H,2,24H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyFCHSDORHSKCATK-INIZCTEOSA-N
MW453.84 g/mol
LogP3.96
Rot. Bonds5

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

(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40844201) has the molecular formula C21H16ClN5O5 and a molecular weight of 453.84 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40844201
Molecular FormulaC21H16ClN5O5
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC Name(4S)-6-amino-3-(4-chlorophenyl)-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)cc4)c32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H16ClN5O5/c1-2-31-15-8-11(7-14(19(15)28)27(29)30)16-13(9-23)20(24)32-21-17(16)18(25-26-21)10-3-5-12(22)6-4-10/h3-8,16,28H,2,24H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyFCHSDORHSKCATK-INIZCTEOSA-N
XLogP3.96
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 53.96
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

(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
(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044687
(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
(4S)-6-amino-3-tert-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 93151774
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3845908
6-amino-3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155373
(4R)-6-amino-3-(4-chlorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006069
6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3982673
6-amino-3-(4-ethoxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4640767
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40844201) is (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-chlorophenyl)-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)cc4)c32)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is FCHSDORHSKCATK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClN5O5/c1-2-31-15-8-11(7-14(19(15)28)27(29)30)16-13(9-23)20(24)32-21-17(16)18(25-26-21)10-3-5-12(22)6-4-10/h3-8,16,28H,2,24H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 453.84 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40844201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).