ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate

C30H31N6O2+ — CID 67663047

IUPACethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate
SMILESCCC[N+]1(C)N=C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(C(=O)OCC)=C1Cc1ccccc1
InChIInChI=1S/C30H31N6O2/c1-4-19-36(3)26(20-21-11-7-6-8-12-21)27(30(37)38-5-2)28(33-36)23-17-15-22(16-18-23)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-18H,4-5,19-20H2,1-3H3,(H,31,32,34,35)/q+1
InChIKeyVENFSVKZZQPDDR-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.17
Rot. Bonds9

About ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate

ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate (PubChem CID 67663047) has the molecular formula C30H31N6O2+ and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate
PubChem CID67663047
Molecular FormulaC30H31N6O2+
Molecular Weight507.62 g/mol
Exact Mass507.25
IUPAC Nameethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate
SMILESCCC[N+]1(C)N=C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(C(=O)OCC)=C1Cc1ccccc1
InChIInChI=1S/C30H31N6O2/c1-4-19-36(3)26(20-21-11-7-6-8-12-21)27(30(37)38-5-2)28(33-36)23-17-15-22(16-18-23)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-18H,4-5,19-20H2,1-3H3,(H,31,32,34,35)/q+1
InChIKeyVENFSVKZZQPDDR-UHFFFAOYSA-N
XLogP5.17
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate with MolForge

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Related Compounds

4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
CID 67618162
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
2-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxyacetic acid
CID 154323592
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
ethyl 6-ethyl-5-methoxy-2-methyl-4-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 174296805
ethyl 2,6-dimethyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methoxy]pyridine-3-carboxylate
CID 57246030
3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate
CID 159152467
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529
ethyl 3-butyl-1-(2,3-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971676

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate?
The IUPAC name of ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate (CID 67663047) is ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate?
The canonical SMILES for ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate is CCC[N+]1(C)N=C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(C(=O)OCC)=C1Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate?
The InChIKey is VENFSVKZZQPDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N6O2/c1-4-19-36(3)26(20-21-11-7-6-8-12-21)27(30(37)38-5-2)28(33-36)23-17-15-22(16-18-23)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-18H,4-5,19-20H2,1-3H3,(H,31,32,34,35)/q+1.
What are the key properties of ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate?
ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-1-methyl-1-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-carboxylate is sourced from PubChem (CID 67663047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).