methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate

C17H17N3O3 — CID 118496557

IUPACmethyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1cnn2-c1cncc(C(C)(C)O)c1
InChIInChI=1S/C17H17N3O3/c1-17(2,22)11-7-12(9-18-8-11)20-15-6-4-5-13(16(21)23-3)14(15)10-19-20/h4-10,22H,1-3H3
InChIKeyPKLUUQCHFDVAHE-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.43
Rot. Bonds3

About methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate

methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate (PubChem CID 118496557) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate
PubChem CID118496557
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1cnn2-c1cncc(C(C)(C)O)c1
InChIInChI=1S/C17H17N3O3/c1-17(2,22)11-7-12(9-18-8-11)20-15-6-4-5-13(16(21)23-3)14(15)10-19-20/h4-10,22H,1-3H3
InChIKeyPKLUUQCHFDVAHE-UHFFFAOYSA-N
XLogP2.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate?
The IUPAC name of methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate (CID 118496557) is methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate is COC(=O)c1cccc2c1cnn2-c1cncc(C(C)(C)O)c1.
What is the InChIKey of methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate?
The InChIKey is PKLUUQCHFDVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2,22)11-7-12(9-18-8-11)20-15-6-4-5-13(16(21)23-3)14(15)10-19-20/h4-10,22H,1-3H3.
What are the key properties of methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate?
methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 118496557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).