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

C24H20F3N5O4 — CID 24968940

IUPACethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cc(OC)cc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C24H20F3N5O4/c1-3-36-22(33)19-13-29-32-20(7-8-28-21(19)32)14-5-4-6-16(9-14)30-23(34)31-17-10-15(24(25,26)27)11-18(12-17)35-2/h4-13H,3H2,1-2H3,(H2,30,31,34)
InChIKeyMCUKRPGCBGERQL-UHFFFAOYSA-N
MW499.45 g/mol
LogP5.24
Rot. Bonds6

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

ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24968940) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24968940
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Nameethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cc(OC)cc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C24H20F3N5O4/c1-3-36-22(33)19-13-29-32-20(7-8-28-21(19)32)14-5-4-6-16(9-14)30-23(34)31-17-10-15(24(25,26)27)11-18(12-17)35-2/h4-13H,3H2,1-2H3,(H2,30,31,34)
InChIKeyMCUKRPGCBGERQL-UHFFFAOYSA-N
XLogP5.24
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

Sgc-clk-1
CID 6539389
Pyrazolo[1,5-b]pyridazine deriv. 33
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CID 137348687
7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
Pyrazolo[1,5-b]pyridazine deriv. 53
CID 6539395
3-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]aniline
CID 91412413
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(3-methoxyphenyl)methylidene]hydrazine
CID 91435718
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CID 91461367
(2-Methoxyphenyl)methyl 8-methoxypyrazolo[1,5-a]quinazoline-3-carboxylate
CID 137655377
N-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661236
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24968940) is ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cc(OC)cc(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MCUKRPGCBGERQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-3-36-22(33)19-13-29-32-20(7-8-28-21(19)32)14-5-4-6-16(9-14)30-23(34)31-17-10-15(24(25,26)27)11-18(12-17)35-2/h4-13H,3H2,1-2H3,(H2,30,31,34).
What are the key properties of ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 499.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24968940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).