9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile

C12H9F3N4 — CID 671576

IUPAC9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3
InChIInChI=1S/C12H9F3N4/c13-12(14,15)10-8-3-1-2-4-9(8)18-11-7(5-16)6-17-19(10)11/h6H,1-4H2
InChIKeyIYFCYRVXKSWZHF-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.50
Rot. Bonds

About 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile

9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 671576) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID671576
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3
InChIInChI=1S/C12H9F3N4/c13-12(14,15)10-8-3-1-2-4-9(8)18-11-7(5-16)6-17-19(10)11/h6H,1-4H2
InChIKeyIYFCYRVXKSWZHF-UHFFFAOYSA-N
XLogP2.50
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 671576) is 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile is N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3.
What is the InChIKey of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is IYFCYRVXKSWZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c13-12(14,15)10-8-3-1-2-4-9(8)18-11-7(5-16)6-17-19(10)11/h6H,1-4H2.
What are the key properties of 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 266.23 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 671576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).