methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C26H34N6O4 — CID 122445379

IUPACmethyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1
InChIInChI=1S/C26H34N6O4/c1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27/h6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33)
InChIKeyZZAUEAKKSBUQGF-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.66
Rot. Bonds11

About methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 122445379) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
PubChem CID122445379
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Namemethyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1
InChIInChI=1S/C26H34N6O4/c1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27/h6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33)
InChIKeyZZAUEAKKSBUQGF-UHFFFAOYSA-N
XLogP3.66
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.66
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-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 122445379) is methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.
What is the InChIKey of methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The InChIKey is ZZAUEAKKSBUQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27/h6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33).
What are the key properties of methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122445379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).