methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate

C14H11N5O3 — CID 168548333

IUPACmethyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2[nH]ncc2cc1O
InChIInChI=1S/C14H11N5O3/c1-22-14(21)13-12(16)8(4-15)6-19(13)10-3-9-7(2-11(10)20)5-17-18-9/h2-3,5-6,20H,16H2,1H3,(H,17,18)
InChIKeyAMWRTUGNTIMLRL-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.30
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate (PubChem CID 168548333) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate
PubChem CID168548333
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Namemethyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2[nH]ncc2cc1O
InChIInChI=1S/C14H11N5O3/c1-22-14(21)13-12(16)8(4-15)6-19(13)10-3-9-7(2-11(10)20)5-17-18-9/h2-3,5-6,20H,16H2,1H3,(H,17,18)
InChIKeyAMWRTUGNTIMLRL-UHFFFAOYSA-N
XLogP1.30
TPSA129.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate (CID 168548333) is methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc2[nH]ncc2cc1O.
What is the InChIKey of methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate?
The InChIKey is AMWRTUGNTIMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-22-14(21)13-12(16)8(4-15)6-19(13)10-3-9-7(2-11(10)20)5-17-18-9/h2-3,5-6,20H,16H2,1H3,(H,17,18).
What are the key properties of methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(5-hydroxy-1H-indazol-6-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).