1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

C16H20N4O5S — CID 120630057

IUPAC1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCS(=O)(=O)N(C)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C16H20N4O5S/c1-3-26(24,25)19(2)11-15(21)17-10-12-5-4-6-13(9-12)20-8-7-14(18-20)16(22)23/h4-9H,3,10-11H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyVZAOGHHVYHMZFD-UHFFFAOYSA-N
MW380.43 g/mol
LogP0.47
Rot. Bonds8

About 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120630057) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120630057
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCS(=O)(=O)N(C)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C16H20N4O5S/c1-3-26(24,25)19(2)11-15(21)17-10-12-5-4-6-13(9-12)20-8-7-14(18-20)16(22)23/h4-9H,3,10-11H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyVZAOGHHVYHMZFD-UHFFFAOYSA-N
XLogP0.47
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
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-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
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-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629527
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629660
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120630057) is 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is CCS(=O)(=O)N(C)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is VZAOGHHVYHMZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-3-26(24,25)19(2)11-15(21)17-10-12-5-4-6-13(9-12)20-8-7-14(18-20)16(22)23/h4-9H,3,10-11H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 380.43 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120630057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).