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

C18H18N4O5 — CID 2888649

IUPAC[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H18N4O5/c1-8-14-15(11(7-19)17(20)27-18(14)22-21-8)10-5-12(24-3)16(26-9(2)23)13(6-10)25-4/h5-6,15H,20H2,1-4H3,(H,21,22)
InChIKeyOANIVTCYDQILSF-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.88
Rot. Bonds4

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

[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate (PubChem CID 2888649) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
PubChem CID2888649
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H18N4O5/c1-8-14-15(11(7-19)17(20)27-18(14)22-21-8)10-5-12(24-3)16(26-9(2)23)13(6-10)25-4/h5-6,15H,20H2,1-4H3,(H,21,22)
InChIKeyOANIVTCYDQILSF-UHFFFAOYSA-N
XLogP1.88
TPSA132.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 4081281
[4-[(4S)-6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 1038747
[4-[6-amino-5-cyano-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] acetate
CID 4268414
[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
CID 689131
6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156333
(4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134358
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1088031
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
(4R)-6-amino-3-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086198
(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134853
(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1084066

Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate (CID 2888649) is [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate is COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
The InChIKey is OANIVTCYDQILSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-8-14-15(11(7-19)17(20)27-18(14)22-21-8)10-5-12(24-3)16(26-9(2)23)13(6-10)25-4/h5-6,15H,20H2,1-4H3,(H,21,22).
What are the key properties of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate?
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate has a molecular weight of 370.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 2888649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).