3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H23ClF3N5O — CID 2172498

IUPAC3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C21H23ClF3N5O/c1-3-29(4-2)12-8-11-26-20(31)18-17(22)19-27-15(14-9-6-5-7-10-14)13-16(21(23,24)25)30(19)28-18/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,26,31)
InChIKeyYJTVMUFBVJGKGQ-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.53
Rot. Bonds8

About 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2172498) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2172498
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C21H23ClF3N5O/c1-3-29(4-2)12-8-11-26-20(31)18-17(22)19-27-15(14-9-6-5-7-10-14)13-16(21(23,24)25)30(19)28-18/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,26,31)
InChIKeyYJTVMUFBVJGKGQ-UHFFFAOYSA-N
XLogP4.53
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
2-(4-Morpholinylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1069844
3-Bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1069848
[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1113965
3-bromo-N-butyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1921960
5-(4-bromophenyl)-3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4216385
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
3-chloro-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 3273387
3-chloro-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1733314
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2172498) is 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl.
What is the InChIKey of 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YJTVMUFBVJGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c1-3-29(4-2)12-8-11-26-20(31)18-17(22)19-27-15(14-9-6-5-7-10-14)13-16(21(23,24)25)30(19)28-18/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,26,31).
What are the key properties of 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2172498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).