1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea

C19H32N4O2 — CID 97231545

IUPAC1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
SMILESO=C(NCCCCOC1CCCCCC1)N[C@@H]1CCc2[nH]ncc2C1
InChIInChI=1S/C19H32N4O2/c24-19(22-16-9-10-18-15(13-16)14-21-23-18)20-11-5-6-12-25-17-7-3-1-2-4-8-17/h14,16-17H,1-13H2,(H,21,23)(H2,20,22,24)/t16-/m1/s1
InChIKeyJMKWJFLSROGWND-MRXNPFEDSA-N
MW348.49 g/mol
LogP3.09
Rot. Bonds7

About 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea

1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea (PubChem CID 97231545) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
PubChem CID97231545
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
SMILESO=C(NCCCCOC1CCCCCC1)N[C@@H]1CCc2[nH]ncc2C1
InChIInChI=1S/C19H32N4O2/c24-19(22-16-9-10-18-15(13-16)14-21-23-18)20-11-5-6-12-25-17-7-3-1-2-4-8-17/h14,16-17H,1-13H2,(H,21,23)(H2,20,22,24)/t16-/m1/s1
InChIKeyJMKWJFLSROGWND-MRXNPFEDSA-N
XLogP3.09
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
The IUPAC name of 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea (CID 97231545) is 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea.
What is the SMILES notation for 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
The canonical SMILES for 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea is O=C(NCCCCOC1CCCCCC1)N[C@@H]1CCc2[nH]ncc2C1.
What is the InChIKey of 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
The InChIKey is JMKWJFLSROGWND-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H32N4O2/c24-19(22-16-9-10-18-15(13-16)14-21-23-18)20-11-5-6-12-25-17-7-3-1-2-4-8-17/h14,16-17H,1-13H2,(H,21,23)(H2,20,22,24)/t16-/m1/s1.
What are the key properties of 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea has a molecular weight of 348.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cycloheptyloxybutyl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea is sourced from PubChem (CID 97231545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).