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

C25H20Br2F3N5O2 — CID 4615934

IUPAC[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)CC1
InChIInChI=1S/C25H20Br2F3N5O2/c1-37-19-5-3-2-4-18(19)33-10-12-34(13-11-33)24(36)22-21(27)23-31-17(15-6-8-16(26)9-7-15)14-20(25(28,29)30)35(23)32-22/h2-9,14H,10-13H2,1H3
InChIKeyIQOBNXCOSMQTSZ-UHFFFAOYSA-N
MW639.27 g/mol
LogP5.91
Rot. Bonds4

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

[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4615934) has the molecular formula C25H20Br2F3N5O2 and a molecular weight of 639.27 g/mol. Its IUPAC name is [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID4615934
Molecular FormulaC25H20Br2F3N5O2
Molecular Weight639.27 g/mol
Exact Mass636.99
IUPAC Name[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)CC1
InChIInChI=1S/C25H20Br2F3N5O2/c1-37-19-5-3-2-4-18(19)33-10-12-34(13-11-33)24(36)22-21(27)23-31-17(15-6-8-16(26)9-7-15)14-20(25(28,29)30)35(23)32-22/h2-9,14H,10-13H2,1H3
InChIKeyIQOBNXCOSMQTSZ-UHFFFAOYSA-N
XLogP5.91
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.27
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111276
[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1101598
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221193
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1113825
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42758562
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5008831
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 29260743
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1113830
3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111280

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 4615934) is [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)CC1.
What is the InChIKey of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is IQOBNXCOSMQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2F3N5O2/c1-37-19-5-3-2-4-18(19)33-10-12-34(13-11-33)24(36)22-21(27)23-31-17(15-6-8-16(26)9-7-15)14-20(25(28,29)30)35(23)32-22/h2-9,14H,10-13H2,1H3.
What are the key properties of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 639.27 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4615934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).