N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H26ClF3N4O2 — CID 3236059

IUPACN-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C23H26ClF3N4O2/c24-18-19(21(32)28-11-22-8-12-4-13(9-22)6-14(5-12)10-22)30-31-17(23(25,26)27)7-15(29-20(18)31)16-2-1-3-33-16/h1-3,12-15,17,29H,4-11H2,(H,28,32)
InChIKeyZDWRHOKEIRJQTH-UHFFFAOYSA-N
MW482.93 g/mol
LogP5.74
Rot. Bonds4

About N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3236059) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3236059
Molecular FormulaC23H26ClF3N4O2
Molecular Weight482.93 g/mol
Exact Mass482.17
IUPAC NameN-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C23H26ClF3N4O2/c24-18-19(21(32)28-11-22-8-12-4-13(9-22)6-14(5-12)10-22)30-31-17(23(25,26)27)7-15(29-20(18)31)16-2-1-3-33-16/h1-3,12-15,17,29H,4-11H2,(H,28,32)
InChIKeyZDWRHOKEIRJQTH-UHFFFAOYSA-N
XLogP5.74
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (4-ethoxy-phenyl)-amide
CID 645018
5-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030
(5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
CID 653854
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid methyl-phenyl-amide
CID 654439
N-(1-adamantylmethyl)-5-(2-furyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3244839
(5S,7R)-N-(1-adamantyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136199397
5-(2-furyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245996
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (4-methoxy-phenyl)-amide
CID 651321
[5-(2-furyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroi n-2-yl)]-N-(methylethyl)carboxamide
CID 3148191
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid cycloheptylamide
CID 649527
[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-(5-furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 651367
5-(Furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884258

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3236059) is N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F.
What is the InChIKey of N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZDWRHOKEIRJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c24-18-19(21(32)28-11-22-8-12-4-13(9-22)6-14(5-12)10-22)30-31-17(23(25,26)27)7-15(29-20(18)31)16-2-1-3-33-16/h1-3,12-15,17,29H,4-11H2,(H,28,32).
What are the key properties of N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3236059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).