1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

C17H21N3O5S — CID 120629364

IUPAC1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)26(24,25)11-15(21)18-10-12-5-4-6-13(9-12)20-8-7-14(19-20)16(22)23/h4-9H,10-11H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyCKRYGXPTOPGSJD-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.40
Rot. Bonds6

About 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629364) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629364
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)26(24,25)11-15(21)18-10-12-5-4-6-13(9-12)20-8-7-14(19-20)16(22)23/h4-9H,10-11H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyCKRYGXPTOPGSJD-UHFFFAOYSA-N
XLogP1.40
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629288
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644
1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629527
1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629364) is 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is CC(C)(C)S(=O)(=O)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is CKRYGXPTOPGSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2,3)26(24,25)11-15(21)18-10-12-5-4-6-13(9-12)20-8-7-14(19-20)16(22)23/h4-9H,10-11H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).