[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate

C22H16Cl2N4O4 — CID 1212618

IUPAC[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)ccc1OC(C)=O
InChIInChI=1S/C22H16Cl2N4O4/c1-10(29)31-16-6-4-11(8-17(16)30-2)18-13(9-25)21(26)32-22-19(18)20(27-28-22)12-3-5-14(23)15(24)7-12/h3-8,18H,26H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyCOXKUCWVPPCFJV-GOSISDBHSA-N
MW471.30 g/mol
LogP4.54
Rot. Bonds4

About [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate

[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate (PubChem CID 1212618) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
PubChem CID1212618
Molecular FormulaC22H16Cl2N4O4
Molecular Weight471.30 g/mol
Exact Mass470.05
IUPAC Name[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)ccc1OC(C)=O
InChIInChI=1S/C22H16Cl2N4O4/c1-10(29)31-16-6-4-11(8-17(16)30-2)18-13(9-25)21(26)32-22-19(18)20(27-28-22)12-3-5-14(23)15(24)7-12/h3-8,18H,26H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyCOXKUCWVPPCFJV-GOSISDBHSA-N
XLogP4.54
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1088031
(4R)-6-amino-3-(4-chlorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006069
6-amino-3-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3408551
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-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 4268414
N-[4-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]acetamide
CID 41035058
[4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4248563
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112137
(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006063
6-amino-4-(3,4-dimethoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330043

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate (CID 1212618) is [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate is COc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)ccc1OC(C)=O.
What is the InChIKey of [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
The InChIKey is COXKUCWVPPCFJV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c1-10(29)31-16-6-4-11(8-17(16)30-2)18-13(9-25)21(26)32-22-19(18)20(27-28-22)12-3-5-14(23)15(24)7-12/h3-8,18H,26H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate has a molecular weight of 471.30 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1212618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).