ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H15N5O2 — CID 71598791

IUPACethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4cn(C)nc4c3)c12
InChIInChI=1S/C17H15N5O2/c1-3-24-17(23)12-7-18-16-14(12)15(19-9-20-16)10-4-5-11-8-22(2)21-13(11)6-10/h4-9H,3H2,1-2H3,(H,18,19,20)
InChIKeyJZBNSVYZSWNJRA-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.69
Rot. Bonds3

About ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71598791) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71598791
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Nameethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4cn(C)nc4c3)c12
InChIInChI=1S/C17H15N5O2/c1-3-24-17(23)12-7-18-16-14(12)15(19-9-20-16)10-4-5-11-8-22(2)21-13(11)6-10/h4-9H,3H2,1-2H3,(H,18,19,20)
InChIKeyJZBNSVYZSWNJRA-UHFFFAOYSA-N
XLogP2.69
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71598791) is ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc4cn(C)nc4c3)c12.
What is the InChIKey of ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is JZBNSVYZSWNJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-3-24-17(23)12-7-18-16-14(12)15(19-9-20-16)10-4-5-11-8-22(2)21-13(11)6-10/h4-9H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71598791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).