methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate

C18H20N4O2 — CID 19085010

IUPACmethyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCCNc3ccccn3)nn(C)c2c1
InChIInChI=1S/C18H20N4O2/c1-22-16-12-13(18(23)24-2)8-9-14(16)15(21-22)6-5-11-20-17-7-3-4-10-19-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,20)
InChIKeyURQMKXQEUXRURB-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.80
Rot. Bonds6

About methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate

methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate (PubChem CID 19085010) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate
PubChem CID19085010
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCCNc3ccccn3)nn(C)c2c1
InChIInChI=1S/C18H20N4O2/c1-22-16-12-13(18(23)24-2)8-9-14(16)15(21-22)6-5-11-20-17-7-3-4-10-19-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,20)
InChIKeyURQMKXQEUXRURB-UHFFFAOYSA-N
XLogP2.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate?
The IUPAC name of methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate (CID 19085010) is methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate?
The canonical SMILES for methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate is COC(=O)c1ccc2c(CCCNc3ccccn3)nn(C)c2c1.
What is the InChIKey of methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate?
The InChIKey is URQMKXQEUXRURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-22-16-12-13(18(23)24-2)8-9-14(16)15(21-22)6-5-11-20-17-7-3-4-10-19-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,20).
What are the key properties of methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate?
methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-[3-(pyridin-2-ylamino)propyl]indazole-6-carboxylate is sourced from PubChem (CID 19085010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).