amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate

C22H22N4O3 — CID 158254400

IUPACamino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate
SMILESCC(O)C1=CC=CN(Cc2ccc(-n3cc4cccc(C(=O)ON)c4n3)cc2)C1
InChIInChI=1S/C22H22N4O3/c1-15(27)17-5-3-11-25(13-17)12-16-7-9-19(10-8-16)26-14-18-4-2-6-20(21(18)24-26)22(28)29-23/h2-11,14-15,27H,12-13,23H2,1H3
InChIKeyGHCHFTNKRUAZOA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.69
Rot. Bonds5

About amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate

amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate (PubChem CID 158254400) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate.

Molecular Properties

Compound Nameamino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate
PubChem CID158254400
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameamino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate
SMILESCC(O)C1=CC=CN(Cc2ccc(-n3cc4cccc(C(=O)ON)c4n3)cc2)C1
InChIInChI=1S/C22H22N4O3/c1-15(27)17-5-3-11-25(13-17)12-16-7-9-19(10-8-16)26-14-18-4-2-6-20(21(18)24-26)22(28)29-23/h2-11,14-15,27H,12-13,23H2,1H3
InChIKeyGHCHFTNKRUAZOA-UHFFFAOYSA-N
XLogP2.69
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate?
The IUPAC name of amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate (CID 158254400) is amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate.
What is the SMILES notation for amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate?
The canonical SMILES for amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate is CC(O)C1=CC=CN(Cc2ccc(-n3cc4cccc(C(=O)ON)c4n3)cc2)C1.
What is the InChIKey of amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate?
The InChIKey is GHCHFTNKRUAZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15(27)17-5-3-11-25(13-17)12-16-7-9-19(10-8-16)26-14-18-4-2-6-20(21(18)24-26)22(28)29-23/h2-11,14-15,27H,12-13,23H2,1H3.
What are the key properties of amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate?
amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate is sourced from PubChem (CID 158254400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).