ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H21ClN6O3 — CID 19554027

IUPACethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)CCn4ncc(Cl)c4C)c3)ccnc12
InChIInChI=1S/C22H21ClN6O3/c1-3-32-22(31)17-12-26-29-19(7-9-24-21(17)29)15-5-4-6-16(11-15)27-20(30)8-10-28-14(2)18(23)13-25-28/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,27,30)
InChIKeyXFLCVPOIDABUKX-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.76
Rot. Bonds7

About ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19554027) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID19554027
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Nameethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)CCn4ncc(Cl)c4C)c3)ccnc12
InChIInChI=1S/C22H21ClN6O3/c1-3-32-22(31)17-12-26-29-19(7-9-24-21(17)29)15-5-4-6-16(11-15)27-20(30)8-10-28-14(2)18(23)13-25-28/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,27,30)
InChIKeyXFLCVPOIDABUKX-UHFFFAOYSA-N
XLogP3.76
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19563727
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CID 24969392
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CID 19474427
ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19265319
ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
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CID 87724889
CID 87724889
dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
CID 168568057
ethyl 7-[3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19416569
ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19554027) is ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)CCn4ncc(Cl)c4C)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is XFLCVPOIDABUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-3-32-22(31)17-12-26-29-19(7-9-24-21(17)29)15-5-4-6-16(11-15)27-20(30)8-10-28-14(2)18(23)13-25-28/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,27,30).
What are the key properties of ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 452.90 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19554027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).