4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C20H19F3N6O — CID 10432043

IUPAC4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1N(C(=O)CN1CCNCC1)CC=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-3-1-2-14(10-16)17-4-7-28(19-15(11-24)12-26-29(17)19)18(30)13-27-8-5-25-6-9-27/h1-4,10,12,25H,5-9,13H2
InChIKeyKBLIKCSXGMQPBQ-UHFFFAOYSA-N
MW416.41 g/mol
LogP1.91
Rot. Bonds3

About 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 10432043) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID10432043
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1N(C(=O)CN1CCNCC1)CC=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-3-1-2-14(10-16)17-4-7-28(19-15(11-24)12-26-29(17)19)18(30)13-27-8-5-25-6-9-27/h1-4,10,12,25H,5-9,13H2
InChIKeyKBLIKCSXGMQPBQ-UHFFFAOYSA-N
XLogP1.91
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 10432043) is 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c1N(C(=O)CN1CCNCC1)CC=C2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is KBLIKCSXGMQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)16-3-1-2-14(10-16)17-4-7-28(19-15(11-24)12-26-29(17)19)18(30)13-27-8-5-25-6-9-27/h1-4,10,12,25H,5-9,13H2.
What are the key properties of 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 416.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 10432043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).