5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H21F3N8O — CID 122516545

IUPAC5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN[C@@H](C)CN1c1ccn2ncc(C(=O)Nc3cn(C)nc3C(F)(F)F)c2n1
InChIInChI=1S/C18H21F3N8O/c1-10-8-28(11(2)6-22-10)14-4-5-29-16(25-14)12(7-23-29)17(30)24-13-9-27(3)26-15(13)18(19,20)21/h4-5,7,9-11,22H,6,8H2,1-3H3,(H,24,30)/t10-,11+/m0/s1
InChIKeyRDZPEQCDYXGRIQ-WDEREUQCSA-N
MW422.42 g/mol
LogP1.92
Rot. Bonds3

About 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516545) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516545
Molecular FormulaC18H21F3N8O
Molecular Weight422.42 g/mol
Exact Mass422.18
IUPAC Name5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN[C@@H](C)CN1c1ccn2ncc(C(=O)Nc3cn(C)nc3C(F)(F)F)c2n1
InChIInChI=1S/C18H21F3N8O/c1-10-8-28(11(2)6-22-10)14-4-5-29-16(25-14)12(7-23-29)17(30)24-13-9-27(3)26-15(13)18(19,20)21/h4-5,7,9-11,22H,6,8H2,1-3H3,(H,24,30)/t10-,11+/m0/s1
InChIKeyRDZPEQCDYXGRIQ-WDEREUQCSA-N
XLogP1.92
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516545) is 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN[C@@H](C)CN1c1ccn2ncc(C(=O)Nc3cn(C)nc3C(F)(F)F)c2n1.
What is the InChIKey of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RDZPEQCDYXGRIQ-WDEREUQCSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-10-8-28(11(2)6-22-10)14-4-5-29-16(25-14)12(7-23-29)17(30)24-13-9-27(3)26-15(13)18(19,20)21/h4-5,7,9-11,22H,6,8H2,1-3H3,(H,24,30)/t10-,11+/m0/s1.
What are the key properties of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).