methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C25H32N6O4 — CID 122445373

IUPACmethyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCN)c2)c1
InChIInChI=1S/C25H32N6O4/c1-34-25(33)23-22(17-31(29-23)21-8-12-35-13-9-21)28-24(32)19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-3-10-26/h5-7,14-17,21H,2-4,8-13,26H2,1H3,(H,28,32)
InChIKeyTVJFKXKVMTVTNW-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.27
Rot. Bonds10

About methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 122445373) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
PubChem CID122445373
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Namemethyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCN)c2)c1
InChIInChI=1S/C25H32N6O4/c1-34-25(33)23-22(17-31(29-23)21-8-12-35-13-9-21)28-24(32)19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-3-10-26/h5-7,14-17,21H,2-4,8-13,26H2,1H3,(H,28,32)
InChIKeyTVJFKXKVMTVTNW-UHFFFAOYSA-N
XLogP3.27
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 122445373) is methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCN)c2)c1.
What is the InChIKey of methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The InChIKey is TVJFKXKVMTVTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-34-25(33)23-22(17-31(29-23)21-8-12-35-13-9-21)28-24(32)19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-3-10-26/h5-7,14-17,21H,2-4,8-13,26H2,1H3,(H,28,32).
What are the key properties of methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122445373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).