N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H22ClF3N5OS+ — CID 4748583

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H21ClF3N5OS/c25-21-7-6-19(35-21)17-12-20(24(26,27)28)33-22(30-17)13-18(31-33)23(34)29-16-8-10-32(11-9-16)14-15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14H2,(H,29,34)/p+1
InChIKeyBOJAXOHWYZMMKZ-UHFFFAOYSA-O
MW520.99 g/mol
LogP4.11
Rot. Bonds5

About N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4748583) has the molecular formula C24H22ClF3N5OS+ and a molecular weight of 520.99 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4748583
Molecular FormulaC24H22ClF3N5OS+
Molecular Weight520.99 g/mol
Exact Mass520.12
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H21ClF3N5OS/c25-21-7-6-19(35-21)17-12-20(24(26,27)28)33-22(30-17)13-18(31-33)23(34)29-16-8-10-32(11-9-16)14-15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14H2,(H,29,34)/p+1
InChIKeyBOJAXOHWYZMMKZ-UHFFFAOYSA-O
XLogP4.11
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19335934
5-(5-chlorothiophen-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3606754
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
7-[chloro(difluoro)methyl]-N-cycloheptyl-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045909
N-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19286368
N'-(furan-2-carbonyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1043290
N-(1-benzyl-1,2,4-triazol-3-yl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447477
N-benzyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 67132884
N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2258968
N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 3677933
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98338279
N-cyclopentyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166260321

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4748583) is N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BOJAXOHWYZMMKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21ClF3N5OS/c25-21-7-6-19(35-21)17-12-20(24(26,27)28)33-22(30-17)13-18(31-33)23(34)29-16-8-10-32(11-9-16)14-15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14H2,(H,29,34)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 520.99 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4748583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).