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'}

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

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Related Compounds

Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
(S)-2-amino-N-(3-(1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-3-yl)benzyl)propanamide
CID 44574309
(2S)-N-(3-(1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-5-yl)benzyl)-2-aminopropanamide
CID 44574308
2-methyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]pyrazole-3-carboxamide
CID 137639561
12-Methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione
CID 122447240
12-Methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122447249
12-(Oxan-4-yl)-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122470008
12-Tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122470039
16-Methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472072
16-(Oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472097
Ethyl 4-[5-methyl-1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 44456952
[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate
CID 45486024

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).