(E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine

C34H39F2I2N7O5 — CID 159055226

IUPAC(E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine
SMILESCCOC(=O)c1cc(N)n(Cc2ccccc2F)n1.CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12.CN(C)/C=C/C=O.II.[H][H]
InChIInChI=1S/C16H14FN3O2.C13H14FN3O2.C5H9NO.I2.H2/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17;1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-6(2)4-3-5-7;1-2;/h3-9H,2,10H2,1H3;3-7H,2,8,15H2,1H3;3-5H,1-2H3;;1H/b;;4-3+;;
InChIKeyJXTQPFHTXBOWSM-OCUNISPTSA-N
MW917.53 g/mol
LogP6.90
Rot. Bonds10

About (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine

(E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine (PubChem CID 159055226) has the molecular formula C34H39F2I2N7O5 and a molecular weight of 917.53 g/mol. Its IUPAC name is (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine.

Molecular Properties

Compound Name(E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine
PubChem CID159055226
Molecular FormulaC34H39F2I2N7O5
Molecular Weight917.53 g/mol
Exact Mass917.11
IUPAC Name(E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine
SMILESCCOC(=O)c1cc(N)n(Cc2ccccc2F)n1.CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12.CN(C)/C=C/C=O.II.[H][H]
InChIInChI=1S/C16H14FN3O2.C13H14FN3O2.C5H9NO.I2.H2/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17;1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-6(2)4-3-5-7;1-2;/h3-9H,2,10H2,1H3;3-7H,2,8,15H2,1H3;3-5H,1-2H3;;1H/b;;4-3+;;
InChIKeyJXTQPFHTXBOWSM-OCUNISPTSA-N
XLogP6.90
TPSA147.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.53
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415010
Propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
CID 165415034
Ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732309
3-Ethoxycarbonyl-1-(2-fluorbenzyl)-1H-pyrazolo-(3,4,5)-pyridin
CID 11162345
ethyl 5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridine-3-carboxylate
CID 56849011
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939
Ethyl 2-(2,2-dimethylpropyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 76335924
Ethyl 6-amino-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732285
Ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732291
Ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732294
Ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732295
Ethyl 6-[(4-fluorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732296

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine?
The IUPAC name of (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine (CID 159055226) is (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine.
What is the SMILES notation for (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine?
The canonical SMILES for (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine is CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1.CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12.CN(C)/C=C/C=O.II.[H][H].
What is the InChIKey of (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine?
The InChIKey is JXTQPFHTXBOWSM-OCUNISPTSA-N. The full InChI is InChI=1S/C16H14FN3O2.C13H14FN3O2.C5H9NO.I2.H2/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17;1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-6(2)4-3-5-7;1-2;/h3-9H,2,10H2,1H3;3-7H,2,8,15H2,1H3;3-5H,1-2H3;;1H/b;;4-3+;;.
What are the key properties of (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine?
(E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine has a molecular weight of 917.53 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)prop-2-enal;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate;ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;molecular hydrogen;molecular iodine is sourced from PubChem (CID 159055226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).