6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H8Cl2F3N5 — CID 89289171

IUPAC6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=C(/C(=C\C=C/N)C(F)(F)F)c1c(Cl)nc2c(C#N)cnn2c1Cl
InChIInChI=1S/C14H8Cl2F3N5/c1-7(9(3-2-4-20)14(17,18)19)10-11(15)23-13-8(5-21)6-22-24(13)12(10)16/h2-4,6H,1,20H2/b4-2-,9-3+
InChIKeyPUWWJZMUAZWCNJ-UMMVXCERSA-N
MW374.15 g/mol
LogP3.88
Rot. Bonds3

About 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 89289171) has the molecular formula C14H8Cl2F3N5 and a molecular weight of 374.15 g/mol. Its IUPAC name is 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID89289171
Molecular FormulaC14H8Cl2F3N5
Molecular Weight374.15 g/mol
Exact Mass373.01
IUPAC Name6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=C(/C(=C\C=C/N)C(F)(F)F)c1c(Cl)nc2c(C#N)cnn2c1Cl
InChIInChI=1S/C14H8Cl2F3N5/c1-7(9(3-2-4-20)14(17,18)19)10-11(15)23-13-8(5-21)6-22-24(13)12(10)16/h2-4,6H,1,20H2/b4-2-,9-3+
InChIKeyPUWWJZMUAZWCNJ-UMMVXCERSA-N
XLogP3.88
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.15
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 89289171) is 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile is C=C(/C(=C\C=C/N)C(F)(F)F)c1c(Cl)nc2c(C#N)cnn2c1Cl.
What is the InChIKey of 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PUWWJZMUAZWCNJ-UMMVXCERSA-N. The full InChI is InChI=1S/C14H8Cl2F3N5/c1-7(9(3-2-4-20)14(17,18)19)10-11(15)23-13-8(5-21)6-22-24(13)12(10)16/h2-4,6H,1,20H2/b4-2-,9-3+.
What are the key properties of 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 374.15 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-6-amino-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 89289171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).