N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C16H14ClF3N4OS — CID 1232646

IUPACN-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C16H14ClF3N4OS/c1-15(2,3)22-14(25)12-11(17)13-21-8(9-5-4-6-26-9)7-10(16(18,19)20)24(13)23-12/h4-7H,1-3H3,(H,22,25)
InChIKeyXYOIGVXYYFEBMX-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.66
Rot. Bonds2

About N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1232646) has the molecular formula C16H14ClF3N4OS and a molecular weight of 402.83 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1232646
Molecular FormulaC16H14ClF3N4OS
Molecular Weight402.83 g/mol
Exact Mass402.05
IUPAC NameN-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C16H14ClF3N4OS/c1-15(2,3)22-14(25)12-11(17)13-21-8(9-5-4-6-26-9)7-10(16(18,19)20)24(13)23-12/h4-7H,1-3H3,(H,22,25)
InChIKeyXYOIGVXYYFEBMX-UHFFFAOYSA-N
XLogP4.66
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000261
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999432
N-(pyridin-3-yl)-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17020757
[3-chloro-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl][3,4-dihydro-1(2H)-quinolinyl]methanone
CID 1232659
5-(2-Thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 673651
3-chloro-N-(2-thienylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256185
7-[chloro(difluoro)methyl]-N-(3-pyridinylmethyl)-5-(2-thienyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045803
2-[(2,6-Dimethyl-1-piperidinyl)carbonyl]-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4336632
[3-Chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1000291
3-chloro-N-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2860394
N-[2-(morpholin-4-yl)ethyl]-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1124713
N-propyl-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2057536

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1232646) is N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XYOIGVXYYFEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4OS/c1-15(2,3)22-14(25)12-11(17)13-21-8(9-5-4-6-26-9)7-10(16(18,19)20)24(13)23-12/h4-7H,1-3H3,(H,22,25).
What are the key properties of N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1232646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).