ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C23H17ClF3N5O3 — CID 24969397

IUPACethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C23H17ClF3N5O3/c1-2-35-21(33)16-12-29-32-19(8-9-28-20(16)32)13-4-3-5-14(10-13)30-22(34)31-15-6-7-18(24)17(11-15)23(25,26)27/h3-12H,2H2,1H3,(H2,30,31,34)
InChIKeyCJQIUJARLBWAAK-UHFFFAOYSA-N
MW503.87 g/mol
LogP5.89
Rot. Bonds5

About ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969397) has the molecular formula C23H17ClF3N5O3 and a molecular weight of 503.87 g/mol. Its IUPAC name is ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969397
Molecular FormulaC23H17ClF3N5O3
Molecular Weight503.87 g/mol
Exact Mass503.10
IUPAC Nameethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C23H17ClF3N5O3/c1-2-35-21(33)16-12-29-32-19(8-9-28-20(16)32)13-4-3-5-14(10-13)30-22(34)31-15-6-7-18(24)17(11-15)23(25,26)27/h3-12H,2H2,1H3,(H2,30,31,34)
InChIKeyCJQIUJARLBWAAK-UHFFFAOYSA-N
XLogP5.89
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.87
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969397) is ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CJQIUJARLBWAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3/c1-2-35-21(33)16-12-29-32-19(8-9-28-20(16)32)13-4-3-5-14(10-13)30-22(34)31-15-6-7-18(24)17(11-15)23(25,26)27/h3-12H,2H2,1H3,(H2,30,31,34).
What are the key properties of ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 503.87 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).