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

C22H18ClN5O3 — CID 24969041

IUPACethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ccnc12
InChIInChI=1S/C22H18ClN5O3/c1-2-31-21(29)18-13-25-28-19(9-10-24-20(18)28)14-5-3-7-16(11-14)26-22(30)27-17-8-4-6-15(23)12-17/h3-13H,2H2,1H3,(H2,26,27,30)
InChIKeyHHIARXWMNWOFMV-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.87
Rot. Bonds5

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

ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969041) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969041
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Nameethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ccnc12
InChIInChI=1S/C22H18ClN5O3/c1-2-31-21(29)18-13-25-28-19(9-10-24-20(18)28)14-5-3-7-16(11-14)26-22(30)27-17-8-4-6-15(23)12-17/h3-13H,2H2,1H3,(H2,26,27,30)
InChIKeyHHIARXWMNWOFMV-UHFFFAOYSA-N
XLogP4.87
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.87
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-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969041) is ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HHIARXWMNWOFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-2-31-21(29)18-13-25-28-19(9-10-24-20(18)28)14-5-3-7-16(11-14)26-22(30)27-17-8-4-6-15(23)12-17/h3-13H,2H2,1H3,(H2,26,27,30).
What are the key properties of ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[(3-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 4.87, 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-chlorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).