phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate

C28H24N5O4+ — CID 90157201

IUPACphenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate
SMILESCc1c(-c2c[n+](C)cn2C(=O)Oc2ccccc2)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C28H23N5O4/c1-20-25(24-18-31(2)19-32(24)28(35)37-23-16-10-5-11-17-23)30-33(21-12-6-3-7-13-21)26(20)29-27(34)36-22-14-8-4-9-15-22/h3-19H,1-2H3/p+1
InChIKeyVMVCCCJTWRNCQZ-UHFFFAOYSA-O
MW494.53 g/mol
LogP5.13
Rot. Bonds5

About phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate

phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate (PubChem CID 90157201) has the molecular formula C28H24N5O4+ and a molecular weight of 494.53 g/mol. Its IUPAC name is phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate
PubChem CID90157201
Molecular FormulaC28H24N5O4+
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Namephenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate
SMILESCc1c(-c2c[n+](C)cn2C(=O)Oc2ccccc2)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C28H23N5O4/c1-20-25(24-18-31(2)19-32(24)28(35)37-23-16-10-5-11-17-23)30-33(21-12-6-3-7-13-21)26(20)29-27(34)36-22-14-8-4-9-15-22/h3-19H,1-2H3/p+1
InChIKeyVMVCCCJTWRNCQZ-UHFFFAOYSA-O
XLogP5.13
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)carbamate
CID 90168580
phenyl N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamate
CID 89189120
phenyl N-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 167377695
phenyl N-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 118128540
phenyl N-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 89189178
phenyl N-(3-ethoxy-4-fluoro-1-phenylpyrazol-5-yl)carbamate
CID 118148426
phenyl N-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 89189356
N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
CID 126735923
phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate
CID 140947553
phenyl N-[[4-methyl-3-(methylcarbamoyl)-1-phenylpyrazol-5-yl]amino]carbamate
CID 174766296
[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 139318982
1-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)-3-methylurea
CID 123778473

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate?
The IUPAC name of phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate (CID 90157201) is phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate.
What is the SMILES notation for phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate?
The canonical SMILES for phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate is Cc1c(-c2c[n+](C)cn2C(=O)Oc2ccccc2)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate?
The InChIKey is VMVCCCJTWRNCQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23N5O4/c1-20-25(24-18-31(2)19-32(24)28(35)37-23-16-10-5-11-17-23)30-33(21-12-6-3-7-13-21)26(20)29-27(34)36-22-14-8-4-9-15-22/h3-19H,1-2H3/p+1.
What are the key properties of phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate?
phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methyl-5-[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]imidazol-3-ium-1-carboxylate is sourced from PubChem (CID 90157201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).