ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H18F3IN6O3 — CID 118323897

IUPACethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(I)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H18F3IN6O3/c1-4-34-19(32)13-9-26-30(10-13)20-27-15-16(18(28-20)33-3)31(29-17(15)25)11(2)12-5-7-14(8-6-12)21(22,23)24/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyVVLSRALNYVVCCY-NSHDSACASA-N
MW586.31 g/mol
LogP4.43
Rot. Bonds6

About ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323897) has the molecular formula C21H18F3IN6O3 and a molecular weight of 586.31 g/mol. Its IUPAC name is ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323897
Molecular FormulaC21H18F3IN6O3
Molecular Weight586.31 g/mol
Exact Mass586.04
IUPAC Nameethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(I)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H18F3IN6O3/c1-4-34-19(32)13-9-26-30(10-13)20-27-15-16(18(28-20)33-3)31(29-17(15)25)11(2)12-5-7-14(8-6-12)21(22,23)24/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyVVLSRALNYVVCCY-NSHDSACASA-N
XLogP4.43
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[7-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323862
Ethyl 1-[7-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323874
ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323850
ethyl 1-{1-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323852
Ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323855
ethyl 1-[2-(4-chloro-2-fluorobenzyl)-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323856
Ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323860
Ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323867
ethyl 1-[1-(4-bromo-2-fluorobenzyl)-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323870
ethyl 1-{2-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323887
Ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323920
1-Ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 118323925

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323897) is ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(I)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is VVLSRALNYVVCCY-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F3IN6O3/c1-4-34-19(32)13-9-26-30(10-13)20-27-15-16(18(28-20)33-3)31(29-17(15)25)11(2)12-5-7-14(8-6-12)21(22,23)24/h5-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 586.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).