[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C29H32F3N5O2 — CID 4287965

IUPAC[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C56CC7CC(CC(C7)C5)C6)CC4)c3n2)c1
InChIInChI=1S/C29H32F3N5O2/c1-39-22-4-2-3-21(12-22)24-13-25(29(30,31)32)37-26(34-24)23(17-33-37)27(38)35-5-7-36(8-6-35)28-14-18-9-19(15-28)11-20(10-18)16-28/h2-4,12-13,17-20H,5-11,14-16H2,1H3
InChIKeyTUGRPPHGAPDVLQ-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.15
Rot. Bonds4

About [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 4287965) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID4287965
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C56CC7CC(CC(C7)C5)C6)CC4)c3n2)c1
InChIInChI=1S/C29H32F3N5O2/c1-39-22-4-2-3-21(12-22)24-13-25(29(30,31)32)37-26(34-24)23(17-33-37)27(38)35-5-7-36(8-6-35)28-14-18-9-19(15-28)11-20(10-18)16-28/h2-4,12-13,17-20H,5-11,14-16H2,1H3
InChIKeyTUGRPPHGAPDVLQ-UHFFFAOYSA-N
XLogP5.15
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6971349
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 15997015
(4-benzylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 59011454
5-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-1-ium-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4517790
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19572552
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 147994914
(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 5011272
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
N-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140768

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 4287965) is [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C56CC7CC(CC(C7)C5)C6)CC4)c3n2)c1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is TUGRPPHGAPDVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-39-22-4-2-3-21(12-22)24-13-25(29(30,31)32)37-26(34-24)23(17-33-37)27(38)35-5-7-36(8-6-35)28-14-18-9-19(15-28)11-20(10-18)16-28/h2-4,12-13,17-20H,5-11,14-16H2,1H3.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 539.60 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 4287965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).