[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid

C21H26N6O3 — CID 118453295

IUPAC[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
SMILESCNC(=O)CCCCCC(NC(=O)O)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIInChI=1S/C21H26N6O3/c1-22-19(28)6-4-2-3-5-17(26-21(29)30)20-23-13-18(25-20)15-9-7-14(8-10-15)16-11-12-24-27-16/h7-13,17,26H,2-6H2,1H3,(H,22,28)(H,23,25)(H,24,27)(H,29,30)
InChIKeyVEBFSLPRRODTLJ-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.47
Rot. Bonds10

About [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid

[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid (PubChem CID 118453295) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid.

Molecular Properties

Compound Name[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
PubChem CID118453295
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
SMILESCNC(=O)CCCCCC(NC(=O)O)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIInChI=1S/C21H26N6O3/c1-22-19(28)6-4-2-3-5-17(26-21(29)30)20-23-13-18(25-20)15-9-7-14(8-10-15)16-11-12-24-27-16/h7-13,17,26H,2-6H2,1H3,(H,22,28)(H,23,25)(H,24,27)(H,29,30)
InChIKeyVEBFSLPRRODTLJ-UHFFFAOYSA-N
XLogP3.47
TPSA135.79 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.47
H-Bond Donors ≤ 55
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 [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
The IUPAC name of [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid (CID 118453295) is [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid.
What is the SMILES notation for [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
The canonical SMILES for [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid is CNC(=O)CCCCCC(NC(=O)O)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1.
What is the InChIKey of [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
The InChIKey is VEBFSLPRRODTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-22-19(28)6-4-2-3-5-17(26-21(29)30)20-23-13-18(25-20)15-9-7-14(8-10-15)16-11-12-24-27-16/h7-13,17,26H,2-6H2,1H3,(H,22,28)(H,23,25)(H,24,27)(H,29,30).
What are the key properties of [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid has a molecular weight of 410.48 g/mol, XLogP of 3.47, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid is sourced from PubChem (CID 118453295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).