N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H24ClF3N4O — CID 19451559

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)cc1
InChIInChI=1S/C22H24ClF3N4O/c1-5-12(3)14-7-9-15(10-8-14)16(6-2)28-21(31)19-18(23)20-27-13(4)11-17(22(24,25)26)30(20)29-19/h7-12,16H,5-6H2,1-4H3,(H,28,31)
InChIKeyJGZZHPGYEQDMRA-UHFFFAOYSA-N
MW452.91 g/mol
LogP6.10
Rot. Bonds6

About N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19451559) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19451559
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)cc1
InChIInChI=1S/C22H24ClF3N4O/c1-5-12(3)14-7-9-15(10-8-14)16(6-2)28-21(31)19-18(23)20-27-13(4)11-17(22(24,25)26)30(20)29-19/h7-12,16H,5-6H2,1-4H3,(H,28,31)
InChIKeyJGZZHPGYEQDMRA-UHFFFAOYSA-N
XLogP6.10
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-(3-methoxyphenyl)-N-[1-(4-methylphenyl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464358
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451479
3-chloro-N-(4-ethoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451523
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19333212
propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404435
3-chloro-5-methyl-N-[3-(5-methylpyrazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19327823
N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451782
3-chloro-5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451562
ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19451648
3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451491
3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19337237
3-chloro-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394126

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19451559) is N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JGZZHPGYEQDMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O/c1-5-12(3)14-7-9-15(10-8-14)16(6-2)28-21(31)19-18(23)20-27-13(4)11-17(22(24,25)26)30(20)29-19/h7-12,16H,5-6H2,1-4H3,(H,28,31).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 452.91 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19451559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).