[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate

C24H23N5O2 — CID 175799912

IUPAC[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate
SMILESO=C(OCNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3)c12)n1ccnc1
InChIInChI=1S/C24H23N5O2/c30-24(29-14-13-25-15-29)31-16-26-23-22-20(7-4-8-21(22)27-28-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h4-5,7-15H,1-3,6,16H2,(H2,26,27,28)
InChIKeyOZZWDVIOJCEXAI-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.44
Rot. Bonds5

About [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate

[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate (PubChem CID 175799912) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate
PubChem CID175799912
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate
SMILESO=C(OCNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3)c12)n1ccnc1
InChIInChI=1S/C24H23N5O2/c30-24(29-14-13-25-15-29)31-16-26-23-22-20(7-4-8-21(22)27-28-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h4-5,7-15H,1-3,6,16H2,(H2,26,27,28)
InChIKeyOZZWDVIOJCEXAI-UHFFFAOYSA-N
XLogP5.44
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate?
The IUPAC name of [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate (CID 175799912) is [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate.
What is the SMILES notation for [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate?
The canonical SMILES for [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate is O=C(OCNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3)c12)n1ccnc1.
What is the InChIKey of [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate?
The InChIKey is OZZWDVIOJCEXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-24(29-14-13-25-15-29)31-16-26-23-22-20(7-4-8-21(22)27-28-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h4-5,7-15H,1-3,6,16H2,(H2,26,27,28).
What are the key properties of [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate?
[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate is sourced from PubChem (CID 175799912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).