2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate

C24H35N3O5S — CID 89245805

IUPAC2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate
SMILESCCC(CC)CC1CCC1NC(=O)c1cnn(CCOS(C)(=O)=O)c1OCc1ccccc1
InChIInChI=1S/C24H35N3O5S/c1-4-18(5-2)15-20-11-12-22(20)26-23(28)21-16-25-27(13-14-32-33(3,29)30)24(21)31-17-19-9-7-6-8-10-19/h6-10,16,18,20,22H,4-5,11-15,17H2,1-3H3,(H,26,28)
InChIKeyGTWIYBIOJMGMOZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.77
Rot. Bonds13

About 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate

2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate (PubChem CID 89245805) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate
PubChem CID89245805
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC Name2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate
SMILESCCC(CC)CC1CCC1NC(=O)c1cnn(CCOS(C)(=O)=O)c1OCc1ccccc1
InChIInChI=1S/C24H35N3O5S/c1-4-18(5-2)15-20-11-12-22(20)26-23(28)21-16-25-27(13-14-32-33(3,29)30)24(21)31-17-19-9-7-6-8-10-19/h6-10,16,18,20,22H,4-5,11-15,17H2,1-3H3,(H,26,28)
InChIKeyGTWIYBIOJMGMOZ-UHFFFAOYSA-N
XLogP3.77
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-7-methyloctan-4-yl)-1-(2-hydroxyethyl)-5-phenylmethoxypyrazole-4-carboxamide
CID 118486457
2-amino-5-(1-methylpyrazol-4-yl)-N-[(2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
CID 126654149
1-benzyl-N-cyclopentyl-5-ethylpyrazole-4-carboxamide
CID 78874188
2-amino-N-[(2S)-2-[benzyl(methyl)amino]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126654155
1-benzyl-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119428406
1-benzyl-5-methyl-N-(2-methylpiperidin-3-yl)pyrazole-4-carboxamide
CID 120577133
1-benzyl-N-(2,3-dihydro-1H-inden-1-yl)-5-ethylpyrazole-4-carboxamide
CID 78873081
1-benzyl-5-ethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 112823781
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213
[6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
CID 174247756
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
1-benzyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-ethylpyrazole-4-carboxamide
CID 78872570

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate (CID 89245805) is 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate is CCC(CC)CC1CCC1NC(=O)c1cnn(CCOS(C)(=O)=O)c1OCc1ccccc1.
What is the InChIKey of 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate?
The InChIKey is GTWIYBIOJMGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-4-18(5-2)15-20-11-12-22(20)26-23(28)21-16-25-27(13-14-32-33(3,29)30)24(21)31-17-19-9-7-6-8-10-19/h6-10,16,18,20,22H,4-5,11-15,17H2,1-3H3,(H,26,28).
What are the key properties of 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate?
2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 477.63 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-ethylbutyl)cyclobutyl]carbamoyl]-5-phenylmethoxypyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 89245805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).