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

C21H14Cl2N4O3 — CID 4033915

IUPAC[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate
SMILESCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H14Cl2N4O3/c1-10-17-18(14(9-24)19(25)30-20(17)27-26-10)11-2-5-13(6-3-11)29-21(28)12-4-7-15(22)16(23)8-12/h2-8,18H,25H2,1H3,(H,26,27)
InChIKeyIUCGHGGDIGZZRX-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.46
Rot. Bonds3

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

[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate (PubChem CID 4033915) has the molecular formula C21H14Cl2N4O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate
PubChem CID4033915
Molecular FormulaC21H14Cl2N4O3
Molecular Weight441.27 g/mol
Exact Mass440.04
IUPAC Name[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate
SMILESCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H14Cl2N4O3/c1-10-17-18(14(9-24)19(25)30-20(17)27-26-10)11-2-5-13(6-3-11)29-21(28)12-4-7-15(22)16(23)8-12/h2-8,18H,25H2,1H3,(H,26,27)
InChIKeyIUCGHGGDIGZZRX-UHFFFAOYSA-N
XLogP4.46
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
CID 689131
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
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
CID 1279486
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
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
6-amino-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4036506
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4283985
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156333
6-amino-4-[4-(dimethylamino)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2837627

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)phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate (CID 4033915) is [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate is Cc1[nH]nc2c1C(c1ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate?
The InChIKey is IUCGHGGDIGZZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O3/c1-10-17-18(14(9-24)19(25)30-20(17)27-26-10)11-2-5-13(6-3-11)29-21(28)12-4-7-15(22)16(23)8-12/h2-8,18H,25H2,1H3,(H,26,27).
What are the key properties of [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate?
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate has a molecular weight of 441.27 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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)phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4033915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).