[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

C26H22Cl2F3N5O2 — CID 19441722

IUPAC[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c(Cl)c3n2)c1
InChIInChI=1S/C26H22Cl2F3N5O2/c1-38-19-4-2-3-17(13-19)20-14-21(26(29,30)31)36-24(32-20)22(28)23(33-36)25(37)35-11-9-34(10-12-35)15-16-5-7-18(27)8-6-16/h2-8,13-14H,9-12,15H2,1H3
InChIKeyCMDFWAYUIRQDKV-UHFFFAOYSA-N
MW564.40 g/mol
LogP5.69
Rot. Bonds5

About [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19441722) has the molecular formula C26H22Cl2F3N5O2 and a molecular weight of 564.40 g/mol. Its IUPAC name is [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19441722
Molecular FormulaC26H22Cl2F3N5O2
Molecular Weight564.40 g/mol
Exact Mass563.11
IUPAC Name[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c(Cl)c3n2)c1
InChIInChI=1S/C26H22Cl2F3N5O2/c1-38-19-4-2-3-17(13-19)20-14-21(26(29,30)31)36-24(32-20)22(28)23(33-36)25(37)35-11-9-34(10-12-35)15-16-5-7-18(27)8-6-16/h2-8,13-14H,9-12,15H2,1H3
InChIKeyCMDFWAYUIRQDKV-UHFFFAOYSA-N
XLogP5.69
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.40
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441720
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441726
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441715
3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464526
(4-benzylpiperazin-1-yl)-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19289289
3-chloro-N-cyclopropyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464292
N-butyl-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464528
3-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464497
3-chloro-5-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464350
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113843
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 19441722) is [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c(Cl)c3n2)c1.
What is the InChIKey of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CMDFWAYUIRQDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O2/c1-38-19-4-2-3-17(13-19)20-14-21(26(29,30)31)36-24(32-20)22(28)23(33-36)25(37)35-11-9-34(10-12-35)15-16-5-7-18(27)8-6-16/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 564.40 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19441722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).