methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate

C25H24FN5O4S — CID 20616808

IUPACmethyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(=O)(=O)OC)c(F)c1)N(C)C
InChIInChI=1S/C25H24FN5O4S/c1-15-11-22(25(32)28-20-10-9-18(12-19(20)26)24(27)30(2)3)31(29-15)21-13-16-7-5-6-8-17(16)14-23(21)36(33,34)35-4/h5-14,27H,1-4H3,(H,28,32)/b27-24-
InChIKeyGHZLLURGOBVKBX-PNHLSOANSA-N
MW509.56 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate

methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate (PubChem CID 20616808) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namemethyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate
PubChem CID20616808
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Namemethyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(=O)(=O)OC)c(F)c1)N(C)C
InChIInChI=1S/C25H24FN5O4S/c1-15-11-22(25(32)28-20-10-9-18(12-19(20)26)24(27)30(2)3)31(29-15)21-13-16-7-5-6-8-17(16)14-23(21)36(33,34)35-4/h5-14,27H,1-4H3,(H,28,32)/b27-24-
InChIKeyGHZLLURGOBVKBX-PNHLSOANSA-N
XLogP3.95
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595342
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595343
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595268
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595337
5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
CID 20595082
5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595110
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
CID 70326361
N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20616802
methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate
CID 70326218
2-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366647
5-methyl-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595105

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate?
The IUPAC name of methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate (CID 20616808) is methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate.
What is the SMILES notation for methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate?
The canonical SMILES for methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(=O)(=O)OC)c(F)c1)N(C)C.
What is the InChIKey of methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate?
The InChIKey is GHZLLURGOBVKBX-PNHLSOANSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-15-11-22(25(32)28-20-10-9-18(12-19(20)26)24(27)30(2)3)31(29-15)21-13-16-7-5-6-8-17(16)14-23(21)36(33,34)35-4/h5-14,27H,1-4H3,(H,28,32)/b27-24-.
What are the key properties of methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate?
methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate has a molecular weight of 509.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate is sourced from PubChem (CID 20616808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).