1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

C25H24F3N7O3 — CID 59421929

IUPAC1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(Cc2ccccc2)c(C(=O)NCCCn2cccn2)n1
InChIInChI=1S/C25H24F3N7O3/c26-25(27,28)38-20-10-8-19(9-11-20)31-24(37)33-21-17-34(16-18-6-2-1-3-7-18)22(32-21)23(36)29-12-4-14-35-15-5-13-30-35/h1-3,5-11,13,15,17H,4,12,14,16H2,(H,29,36)(H2,31,33,37)
InChIKeyIACHWYXFEZWTBH-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.49
Rot. Bonds10

About 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421929) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421929
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(Cc2ccccc2)c(C(=O)NCCCn2cccn2)n1
InChIInChI=1S/C25H24F3N7O3/c26-25(27,28)38-20-10-8-19(9-11-20)31-24(37)33-21-17-34(16-18-6-2-1-3-7-18)22(32-21)23(36)29-12-4-14-35-15-5-13-30-35/h1-3,5-11,13,15,17H,4,12,14,16H2,(H,29,36)(H2,31,33,37)
InChIKeyIACHWYXFEZWTBH-UHFFFAOYSA-N
XLogP4.49
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421929) is 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(Cc2ccccc2)c(C(=O)NCCCn2cccn2)n1.
What is the InChIKey of 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is IACHWYXFEZWTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c26-25(27,28)38-20-10-8-19(9-11-20)31-24(37)33-21-17-34(16-18-6-2-1-3-7-18)22(32-21)23(36)29-12-4-14-35-15-5-13-30-35/h1-3,5-11,13,15,17H,4,12,14,16H2,(H,29,36)(H2,31,33,37).
What are the key properties of 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).