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

C26H23ClF3N5O2 — CID 19325571

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)cc1
InChIInChI=1S/C26H23ClF3N5O2/c1-37-20-8-4-18(5-9-20)22-14-23(26(28,29)30)35-24(32-22)21(15-31-35)25(36)34-12-10-33(11-13-34)16-17-2-6-19(27)7-3-17/h2-9,14-15H,10-13,16H2,1H3
InChIKeyDMEZCUWWDRUIDE-UHFFFAOYSA-N
MW529.95 g/mol
LogP5.04
Rot. Bonds5

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19325571) has the molecular formula C26H23ClF3N5O2 and a molecular weight of 529.95 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID19325571
Molecular FormulaC26H23ClF3N5O2
Molecular Weight529.95 g/mol
Exact Mass529.15
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)cc1
InChIInChI=1S/C26H23ClF3N5O2/c1-37-20-8-4-18(5-9-20)22-14-23(26(28,29)30)35-24(32-22)21(15-31-35)25(36)34-12-10-33(11-13-34)16-17-2-6-19(27)7-3-17/h2-9,14-15H,10-13,16H2,1H3
InChIKeyDMEZCUWWDRUIDE-UHFFFAOYSA-N
XLogP5.04
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(5-Chloro-2-(difluoromethoxy)phenyl)-1-(2-(4-((2-cyanoethyl)(methyl)amino)piperidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522534
N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66847152
Gdc-4379
CID 135378781
7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1046563
7-(Difluoromethyl)-5-(4-methoxyphenyl)-3-(4-thiomorpholinylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 1259788
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 1094062
[3-Chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113800
7-(difluoromethyl)-5-(4-methoxyphenyl)-3-[(2-methyl-1H-imidazol-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1259791
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19325571) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is DMEZCUWWDRUIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2/c1-37-20-8-4-18(5-9-20)22-14-23(26(28,29)30)35-24(32-22)21(15-31-35)25(36)34-12-10-33(11-13-34)16-17-2-6-19(27)7-3-17/h2-9,14-15H,10-13,16H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 529.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19325571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).