1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea

C21H19N5O4 — CID 123235839

IUPAC1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea
SMILESCn1ncc2cc(NC(=O)Nc3cccc(Oc4ccnc(C(O)O)c4)c3)ccc21
InChIInChI=1S/C21H19N5O4/c1-26-19-6-5-15(9-13(19)12-23-26)25-21(29)24-14-3-2-4-16(10-14)30-17-7-8-22-18(11-17)20(27)28/h2-12,20,27-28H,1H3,(H2,24,25,29)
InChIKeyZIGPYACPJUCWKD-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.39
Rot. Bonds5

About 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea

1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea (PubChem CID 123235839) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea
PubChem CID123235839
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea
SMILESCn1ncc2cc(NC(=O)Nc3cccc(Oc4ccnc(C(O)O)c4)c3)ccc21
InChIInChI=1S/C21H19N5O4/c1-26-19-6-5-15(9-13(19)12-23-26)25-21(29)24-14-3-2-4-16(10-14)30-17-7-8-22-18(11-17)20(27)28/h2-12,20,27-28H,1H3,(H2,24,25,29)
InChIKeyZIGPYACPJUCWKD-UHFFFAOYSA-N
XLogP3.39
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea?
The IUPAC name of 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea (CID 123235839) is 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea.
What is the SMILES notation for 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea?
The canonical SMILES for 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea is Cn1ncc2cc(NC(=O)Nc3cccc(Oc4ccnc(C(O)O)c4)c3)ccc21.
What is the InChIKey of 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea?
The InChIKey is ZIGPYACPJUCWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-26-19-6-5-15(9-13(19)12-23-26)25-21(29)24-14-3-2-4-16(10-14)30-17-7-8-22-18(11-17)20(27)28/h2-12,20,27-28H,1H3,(H2,24,25,29).
What are the key properties of 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea?
1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea has a molecular weight of 405.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea is sourced from PubChem (CID 123235839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).