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

C16H14N4O3 — CID 689131

IUPAC[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H14N4O3/c1-8-13-14(10-3-5-11(6-4-10)22-9(2)21)12(7-17)15(18)23-16(13)20-19-8/h3-6,14H,18H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyUJYDXGKMPAMBMG-CQSZACIVSA-N
MW310.31 g/mol
LogP1.86
Rot. Bonds2

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

[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate (PubChem CID 689131) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
PubChem CID689131
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H14N4O3/c1-8-13-14(10-3-5-11(6-4-10)22-9(2)21)12(7-17)15(18)23-16(13)20-19-8/h3-6,14H,18H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyUJYDXGKMPAMBMG-CQSZACIVSA-N
XLogP1.86
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate
CID 4033915
6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3739288
(4S)-6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 682942
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 2888649
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
6-amino-4-[4-(dimethylamino)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2837627
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(4-bromophenyl)acetamide
CID 5032163
(4R)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156333
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 5037974

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate (CID 689131) is [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1.
What is the InChIKey of [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate?
The InChIKey is UJYDXGKMPAMBMG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-8-13-14(10-3-5-11(6-4-10)22-9(2)21)12(7-17)15(18)23-16(13)20-19-8/h3-6,14H,18H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate?
[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate has a molecular weight of 310.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate is sourced from PubChem (CID 689131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).