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

C21H15F3N4O2 — CID 118656593

IUPAC6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O2/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)30-21(22,23)24/h2-10,16H,26H2,1H3
InChIKeyIOBYFCZQHVVRQS-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.20
Rot. Bonds3

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

6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 118656593) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID118656593
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O2/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)30-21(22,23)24/h2-10,16H,26H2,1H3
InChIKeyIOBYFCZQHVVRQS-UHFFFAOYSA-N
XLogP4.20
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 118656593) is 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IOBYFCZQHVVRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/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)30-21(22,23)24/h2-10,16H,26H2,1H3.
What are the key properties of 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 412.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 118656593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).