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

C24H21ClF3N5OS — CID 1000261

IUPACN-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CCN(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)
InChIKeyBOJAXOHWYZMMKZ-UHFFFAOYSA-N
MW519.98 g/mol
LogP5.52
Rot. Bonds5

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

N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1000261) has the molecular formula C24H21ClF3N5OS and a molecular weight of 519.98 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1000261
Molecular FormulaC24H21ClF3N5OS
Molecular Weight519.98 g/mol
Exact Mass519.11
IUPAC NameN-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CCN(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)
InChIKeyBOJAXOHWYZMMKZ-UHFFFAOYSA-N
XLogP5.52
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1000261) is N-(1-benzylpiperidin-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-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BOJAXOHWYZMMKZ-UHFFFAOYSA-N. 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).
What are the key properties of N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).