[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C24H18ClF4N5O — CID 1113825

IUPAC[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H18ClF4N5O/c25-20-21(23(35)33-12-10-32(11-13-33)17-4-2-1-3-5-17)31-34-19(24(27,28)29)14-18(30-22(20)34)15-6-8-16(26)9-7-15/h1-9,14H,10-13H2
InChIKeyHWGOYPJGIOOTKN-UHFFFAOYSA-N
MW503.89 g/mol
LogP5.17
Rot. Bonds3

About [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1113825) has the molecular formula C24H18ClF4N5O and a molecular weight of 503.89 g/mol. Its IUPAC name is [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID1113825
Molecular FormulaC24H18ClF4N5O
Molecular Weight503.89 g/mol
Exact Mass503.11
IUPAC Name[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H18ClF4N5O/c25-20-21(23(35)33-12-10-32(11-13-33)17-4-2-1-3-5-17)31-34-19(24(27,28)29)14-18(30-22(20)34)15-6-8-16(26)9-7-15/h1-9,14H,10-13H2
InChIKeyHWGOYPJGIOOTKN-UHFFFAOYSA-N
XLogP5.17
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1113830
[3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 68958412
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113843
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122872
(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 7122882
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
(4-benzylpiperazin-1-yl)-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19289289
azepan-1-yl-[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1113770
[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1113767
[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4615934
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 1113825) is [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is HWGOYPJGIOOTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N5O/c25-20-21(23(35)33-12-10-32(11-13-33)17-4-2-1-3-5-17)31-34-19(24(27,28)29)14-18(30-22(20)34)15-6-8-16(26)9-7-15/h1-9,14H,10-13H2.
What are the key properties of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 503.89 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1113825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).