ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

C24H28N4O3 — CID 86602405

IUPACethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(COCC2CC2)nc2c(cnn2CC)c1-c1cncc(C)c1
InChIInChI=1S/C24H28N4O3/c1-4-28-24-20(13-26-28)23(18-10-16(3)11-25-12-18)19(8-9-22(29)31-5-2)21(27-24)15-30-14-17-6-7-17/h8-13,17H,4-7,14-15H2,1-3H3/b9-8+
InChIKeyZODSSBOHNFDORP-CMDGGOBGSA-N
MW420.51 g/mol
LogP4.32
Rot. Bonds9

About ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate

ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (PubChem CID 86602405) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
PubChem CID86602405
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(COCC2CC2)nc2c(cnn2CC)c1-c1cncc(C)c1
InChIInChI=1S/C24H28N4O3/c1-4-28-24-20(13-26-28)23(18-10-16(3)11-25-12-18)19(8-9-22(29)31-5-2)21(27-24)15-30-14-17-6-7-17/h8-13,17H,4-7,14-15H2,1-3H3/b9-8+
InChIKeyZODSSBOHNFDORP-CMDGGOBGSA-N
XLogP4.32
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
2-(Methoxymethyl)-3,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2236969
ethyl 3-cyclopropyl-1-methyl-4-morpholino-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2818961
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
Ethyl 7-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3751685
N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid
CID 138491189
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 1,3-dimethyl-6-pyridin-4-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 2997652
Ethyl 3-methyl-1-pyridin-2-yl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 3000130
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (CID 86602405) is ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(COCC2CC2)nc2c(cnn2CC)c1-c1cncc(C)c1.
What is the InChIKey of ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is ZODSSBOHNFDORP-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-28-24-20(13-26-28)23(18-10-16(3)11-25-12-18)19(8-9-22(29)31-5-2)21(27-24)15-30-14-17-6-7-17/h8-13,17H,4-7,14-15H2,1-3H3/b9-8+.
What are the key properties of ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 420.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-(cyclopropylmethoxymethyl)-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 86602405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).