1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea

C21H23N5O2 — CID 58135502

IUPAC1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)Nc1n[nH]c2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C21H23N5O2/c1-14(2)28-10-4-9-23-21(27)24-20-18-8-7-17(12-19(18)25-26-20)16-6-3-5-15(11-16)13-22/h3,5-8,11-12,14H,4,9-10H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyRAHYDENPSSXHKP-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.04
Rot. Bonds7

About 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea

1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 58135502) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID58135502
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)Nc1n[nH]c2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C21H23N5O2/c1-14(2)28-10-4-9-23-21(27)24-20-18-8-7-17(12-19(18)25-26-20)16-6-3-5-15(11-16)13-22/h3,5-8,11-12,14H,4,9-10H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyRAHYDENPSSXHKP-UHFFFAOYSA-N
XLogP4.04
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.04
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-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea (CID 58135502) is 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)Nc1n[nH]c2cc(-c3cccc(C#N)c3)ccc12.
What is the InChIKey of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is RAHYDENPSSXHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14(2)28-10-4-9-23-21(27)24-20-18-8-7-17(12-19(18)25-26-20)16-6-3-5-15(11-16)13-22/h3,5-8,11-12,14H,4,9-10H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea?
1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 377.45 g/mol, XLogP of 4.04, 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-propan-2-yloxypropyl)urea is sourced from PubChem (CID 58135502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).