1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea

C26H31ClN4O — CID 46182762

IUPAC1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea
SMILESO=C(NC1CCCCC1)N(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C26H31ClN4O/c27-19-15-17-22(18-16-19)31-25(23-13-7-8-14-24(23)29-31)30(21-11-5-2-6-12-21)26(32)28-20-9-3-1-4-10-20/h7-8,13-18,20-21H,1-6,9-12H2,(H,28,32)
InChIKeyTUOGRYKIOZCKTQ-UHFFFAOYSA-N
MW451.01 g/mol
LogP6.86
Rot. Bonds4

About 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea

1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea (PubChem CID 46182762) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea
PubChem CID46182762
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea
SMILESO=C(NC1CCCCC1)N(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C26H31ClN4O/c27-19-15-17-22(18-16-19)31-25(23-13-7-8-14-24(23)29-31)30(21-11-5-2-6-12-21)26(32)28-20-9-3-1-4-10-20/h7-8,13-18,20-21H,1-6,9-12H2,(H,28,32)
InChIKeyTUOGRYKIOZCKTQ-UHFFFAOYSA-N
XLogP6.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea?
The IUPAC name of 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea (CID 46182762) is 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea?
The canonical SMILES for 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea is O=C(NC1CCCCC1)N(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea?
The InChIKey is TUOGRYKIOZCKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c27-19-15-17-22(18-16-19)31-25(23-13-7-8-14-24(23)29-31)30(21-11-5-2-6-12-21)26(32)28-20-9-3-1-4-10-20/h7-8,13-18,20-21H,1-6,9-12H2,(H,28,32).
What are the key properties of 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea?
1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea has a molecular weight of 451.01 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)indazol-3-yl]-1,3-dicyclohexylurea is sourced from PubChem (CID 46182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).