methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate

C21H30N3O4+ — CID 163738674

IUPACmethyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2c[nH][n+](CCCCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-11-6-5-7-12-24-15-18(14-23-24)16-9-8-10-17(13-16)19(25)27-4/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,22,26)/p+1
InChIKeyLFWJNGSCCQPWEY-UHFFFAOYSA-O
MW388.49 g/mol
LogP3.45
Rot. Bonds8

About methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate

methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate (PubChem CID 163738674) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate
PubChem CID163738674
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Namemethyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2c[nH][n+](CCCCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-11-6-5-7-12-24-15-18(14-23-24)16-9-8-10-17(13-16)19(25)27-4/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,22,26)/p+1
InChIKeyLFWJNGSCCQPWEY-UHFFFAOYSA-O
XLogP3.45
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
methyl 6-[3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]pyridine-2-carboxylate
CID 66815923
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate
CID 87338675
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate?
The IUPAC name of methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate (CID 163738674) is methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate is COC(=O)c1cccc(-c2c[nH][n+](CCCCCNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate?
The InChIKey is LFWJNGSCCQPWEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-11-6-5-7-12-24-15-18(14-23-24)16-9-8-10-17(13-16)19(25)27-4/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,22,26)/p+1.
What are the key properties of methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate?
methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate is sourced from PubChem (CID 163738674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).