6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C21H15F3N4O — CID 130227234

IUPAC6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O/c1-28-20-17(18(27-28)13-5-3-2-4-6-13)16(15(11-25)19(26)29-20)12-7-9-14(10-8-12)21(22,23)24/h2-10,16H,26H2,1H3
InChIKeyVWPCYONMTYVGLM-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.32
Rot. Bonds2

About 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227234) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID130227234
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O/c1-28-20-17(18(27-28)13-5-3-2-4-6-13)16(15(11-25)19(26)29-20)12-7-9-14(10-8-12)21(22,23)24/h2-10,16H,26H2,1H3
InChIKeyVWPCYONMTYVGLM-UHFFFAOYSA-N
XLogP4.32
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Analyze 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 77845606
6-Amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano(2,3-c)pyrazole-5-carbonitrile
CID 326810
6-Amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2802851
6-Amino-4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865714
6-Amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2871988
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017
6-Amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660166
6-amino-4-(3-chlorophenyl)-3-methyl-1-(phenylmethyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872337
6-Amino-4-[4-(dimethylamino)phenyl]-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4072397
6-Amino-1-benzyl-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872320
6-Amino-3,4-bis(4-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3877953
6-amino-1,3,4-triphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 326811

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227234) is 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is VWPCYONMTYVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-28-20-17(18(27-28)13-5-3-2-4-6-13)16(15(11-25)19(26)29-20)12-7-9-14(10-8-12)21(22,23)24/h2-10,16H,26H2,1H3.
What are the key properties of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 396.37 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).