ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C23H18Cl2FN3O2 — CID 1490472

IUPACethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C23H18Cl2FN3O2/c1-2-31-23(30)17(12-16-19(25)4-3-5-20(16)26)21-10-11-27-22-18(13-28-29(21)22)14-6-8-15(24)9-7-14/h3-11,13,17H,2,12H2,1H3/t17-/m1/s1
InChIKeyINWVFZRLLMCXOO-QGZVFWFLSA-N
MW458.32 g/mol
LogP5.73
Rot. Bonds6

About ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 1490472) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID1490472
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC Nameethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C23H18Cl2FN3O2/c1-2-31-23(30)17(12-16-19(25)4-3-5-20(16)26)21-10-11-27-22-18(13-28-29(21)22)14-6-8-15(24)9-7-14/h3-11,13,17H,2,12H2,1H3/t17-/m1/s1
InChIKeyINWVFZRLLMCXOO-QGZVFWFLSA-N
XLogP5.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964145
ethyl 2-[3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 66964081
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
CID 66964599
ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964446
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
3-(4-chlorophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 56921519
2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride
CID 87217227
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate
CID 66963486
N-methyl-3-phenyl-N-propan-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964995
CID 123785841
CID 123785841
2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanamide
CID 123873391

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 1490472) is ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)[C@H](Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is INWVFZRLLMCXOO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c1-2-31-23(30)17(12-16-19(25)4-3-5-20(16)26)21-10-11-27-22-18(13-28-29(21)22)14-6-8-15(24)9-7-14/h3-11,13,17H,2,12H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 458.32 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 1490472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).