4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C21H21F3N6O — CID 15100973

IUPAC4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN1CCN(CC(=O)N2CC=C(c3cccc(C(F)(F)F)c3)n3ncc(C#N)c32)CC1
InChIInChI=1S/C21H21F3N6O/c1-27-7-9-28(10-8-27)14-19(31)29-6-5-18(30-20(29)16(12-25)13-26-30)15-3-2-4-17(11-15)21(22,23)24/h2-5,11,13H,6-10,14H2,1H3
InChIKeyJSINKENMEOMLKE-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.26
Rot. Bonds3

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

4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 15100973) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID15100973
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN1CCN(CC(=O)N2CC=C(c3cccc(C(F)(F)F)c3)n3ncc(C#N)c32)CC1
InChIInChI=1S/C21H21F3N6O/c1-27-7-9-28(10-8-27)14-19(31)29-6-5-18(30-20(29)16(12-25)13-26-30)15-3-2-4-17(11-15)21(22,23)24/h2-5,11,13H,6-10,14H2,1H3
InChIKeyJSINKENMEOMLKE-UHFFFAOYSA-N
XLogP2.26
TPSA68.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CL 275838
CID 163983
US20250066363, Example 7
CID 176178766
1-tert-butyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6623278
2-(4-benzylpiperazin-1-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 45840815
3-[(1-Tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile
CID 53314934
CL 286527
CID 196720
1-Methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
CID 22575911
1-Methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 46976606
N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 46992443
1-Tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53314955
4-(2-piperazin-1-ylacetyl)-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 10432043
4,5-Dihydro-4-methyl-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 14501855

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 15100973) is 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CN1CCN(CC(=O)N2CC=C(c3cccc(C(F)(F)F)c3)n3ncc(C#N)c32)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is JSINKENMEOMLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-27-7-9-28(10-8-27)14-19(31)29-6-5-18(30-20(29)16(12-25)13-26-30)15-3-2-4-17(11-15)21(22,23)24/h2-5,11,13H,6-10,14H2,1H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 15100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).