3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C20H21ClF3N5 — CID 20895270

IUPAC3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCN1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C20H21ClF3N5/c1-3-27-8-10-28(11-9-27)16-12-13(2)25-19-17(14-6-4-5-7-15(14)21)18(20(22,23)24)26-29(16)19/h4-7,12H,3,8-11H2,1-2H3
InChIKeyNSPTWKBXMPFFNU-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.52
Rot. Bonds3

About 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 20895270) has the molecular formula C20H21ClF3N5 and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID20895270
Molecular FormulaC20H21ClF3N5
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCN1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C20H21ClF3N5/c1-3-27-8-10-28(11-9-27)16-12-13(2)25-19-17(14-6-4-5-7-15(14)21)18(20(22,23)24)26-29(16)19/h4-7,12H,3,8-11H2,1-2H3
InChIKeyNSPTWKBXMPFFNU-UHFFFAOYSA-N
XLogP4.52
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 20895270) is 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCN1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn23)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is NSPTWKBXMPFFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5/c1-3-27-8-10-28(11-9-27)16-12-13(2)25-19-17(14-6-4-5-7-15(14)21)18(20(22,23)24)26-29(16)19/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 423.87 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 20895270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).