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

C16H13F3N4O2 — CID 130227904

IUPAC6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(OC(F)(F)F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13F3N4O2/c1-8-12-13(9-3-5-10(6-4-9)25-16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3
InChIKeyFURFYJHQHAIRQY-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.85
Rot. Bonds2

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

6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227904) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID130227904
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(OC(F)(F)F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13F3N4O2/c1-8-12-13(9-3-5-10(6-4-9)25-16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3
InChIKeyFURFYJHQHAIRQY-UHFFFAOYSA-N
XLogP2.85
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.85
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-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227904) is 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(C)c2c1C(c1ccc(OC(F)(F)F)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is FURFYJHQHAIRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-8-12-13(9-3-5-10(6-4-9)25-16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3.
What are the key properties of 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 350.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).