N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H24ClF3N4O — CID 3601474

IUPACN-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H24ClF3N4O/c26-18-3-1-17(2-4-18)19-8-21(25(27,28)29)33-22(31-19)9-20(32-33)23(34)30-13-24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16H,5-7,10-13H2,(H,30,34)
InChIKeyWXYMICZBCDDTCH-UHFFFAOYSA-N
MW488.94 g/mol
LogP6.01
Rot. Bonds4

About N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3601474) has the molecular formula C25H24ClF3N4O and a molecular weight of 488.94 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3601474
Molecular FormulaC25H24ClF3N4O
Molecular Weight488.94 g/mol
Exact Mass488.16
IUPAC NameN-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H24ClF3N4O/c26-18-3-1-17(2-4-18)19-8-21(25(27,28)29)33-22(31-19)9-20(32-33)23(34)30-13-24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16H,5-7,10-13H2,(H,30,34)
InChIKeyWXYMICZBCDDTCH-UHFFFAOYSA-N
XLogP6.01
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4916081
N-(1-adamantylmethyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4917372
N-[(4-chlorophenyl)methyl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111303
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19322656
N-(3-acetylphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113984
5-(4-fluorophenyl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122949
5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113970
5-(4-chlorophenyl)-N-(3-methylpent-1-yn-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3914662
N-(2-bromo-4,6-difluorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124939
N-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19286368
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19404103
5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2871006

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3601474) is N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WXYMICZBCDDTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O/c26-18-3-1-17(2-4-18)19-8-21(25(27,28)29)33-22(31-19)9-20(32-33)23(34)30-13-24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16H,5-7,10-13H2,(H,30,34).
What are the key properties of N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).