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

C22H17ClFN5O3 — CID 24969667

IUPACethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ccnc12
InChIInChI=1S/C22H17ClFN5O3/c1-2-32-21(30)16-12-26-29-19(8-9-25-20(16)29)13-4-3-5-14(10-13)27-22(31)28-15-6-7-18(24)17(23)11-15/h3-12H,2H2,1H3,(H2,27,28,31)
InChIKeyBFPXSAQZTZMLTR-UHFFFAOYSA-N
MW453.86 g/mol
LogP5.01
Rot. Bonds5

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

ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969667) has the molecular formula C22H17ClFN5O3 and a molecular weight of 453.86 g/mol. Its IUPAC name is ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969667
Molecular FormulaC22H17ClFN5O3
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC Nameethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ccnc12
InChIInChI=1S/C22H17ClFN5O3/c1-2-32-21(30)16-12-26-29-19(8-9-25-20(16)29)13-4-3-5-14(10-13)27-22(31)28-15-6-7-18(24)17(23)11-15/h3-12H,2H2,1H3,(H2,27,28,31)
InChIKeyBFPXSAQZTZMLTR-UHFFFAOYSA-N
XLogP5.01
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969667) is ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BFPXSAQZTZMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3/c1-2-32-21(30)16-12-26-29-19(8-9-25-20(16)29)13-4-3-5-14(10-13)27-22(31)28-15-6-7-18(24)17(23)11-15/h3-12H,2H2,1H3,(H2,27,28,31).
What are the key properties of ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 453.86 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).