[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C20H23ClF3N5O2 — CID 1042235

IUPAC[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1
InChIInChI=1S/C20H23ClF3N5O2/c1-27-7-9-28(10-8-27)19(30)17-16(21)18-25-14(12-3-5-13(31-2)6-4-12)11-15(20(22,23)24)29(18)26-17/h3-6,14-15,25H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyMASVSXSVDFFGEY-CABCVRRESA-N
MW457.88 g/mol
LogP3.59
Rot. Bonds3

About [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1042235) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1042235
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1
InChIInChI=1S/C20H23ClF3N5O2/c1-27-7-9-28(10-8-27)19(30)17-16(21)18-25-14(12-3-5-13(31-2)6-4-12)11-15(20(22,23)24)29(18)26-17/h3-6,14-15,25H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyMASVSXSVDFFGEY-CABCVRRESA-N
XLogP3.59
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-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

[(5S,7S)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1367928
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3133889
[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2884446
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127837
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127825
azepan-1-yl-[(5S,7S)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1127832
azepan-1-yl-[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3133962
[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 1127903
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127632
[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3653213
(5R,7S)-3-chloro-5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013880
[(5R,7R)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1127922

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 1042235) is [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1.
What is the InChIKey of [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MASVSXSVDFFGEY-CABCVRRESA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-27-7-9-28(10-8-27)19(30)17-16(21)18-25-14(12-3-5-13(31-2)6-4-12)11-15(20(22,23)24)29(18)26-17/h3-6,14-15,25H,7-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 457.88 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1042235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).