1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea

C20H21N5O2 — CID 58135510

IUPAC1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)Nc1n[nH]c2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C20H21N5O2/c1-2-27-10-4-9-22-20(26)23-19-17-8-7-16(12-18(17)24-25-19)15-6-3-5-14(11-15)13-21/h3,5-8,11-12H,2,4,9-10H2,1H3,(H3,22,23,24,25,26)
InChIKeyRBMORCCUGGSACV-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.65
Rot. Bonds7

About 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea

1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea (PubChem CID 58135510) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea.

Molecular Properties

Compound Name1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea
PubChem CID58135510
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)Nc1n[nH]c2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C20H21N5O2/c1-2-27-10-4-9-22-20(26)23-19-17-8-7-16(12-18(17)24-25-19)15-6-3-5-14(11-15)13-21/h3,5-8,11-12H,2,4,9-10H2,1H3,(H3,22,23,24,25,26)
InChIKeyRBMORCCUGGSACV-UHFFFAOYSA-N
XLogP3.65
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea?
The IUPAC name of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea (CID 58135510) is 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea.
What is the SMILES notation for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea?
The canonical SMILES for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea is CCOCCCNC(=O)Nc1n[nH]c2cc(-c3cccc(C#N)c3)ccc12.
What is the InChIKey of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea?
The InChIKey is RBMORCCUGGSACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-27-10-4-9-22-20(26)23-19-17-8-7-16(12-18(17)24-25-19)15-6-3-5-14(11-15)13-21/h3,5-8,11-12H,2,4,9-10H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea?
1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea has a molecular weight of 363.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-ethoxypropyl)urea is sourced from PubChem (CID 58135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).