2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid

C10H16ClN3O4S — CID 114172317

IUPAC2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H16ClN3O4S/c1-5-14(10(2,3)9(15)16)19(17,18)8-7(11)6-12-13(8)4/h6H,5H2,1-4H3,(H,15,16)
InChIKeyHZHPBVYIOFQPCY-UHFFFAOYSA-N
MW309.78 g/mol
LogP0.95
Rot. Bonds5

About 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid

2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 114172317) has the molecular formula C10H16ClN3O4S and a molecular weight of 309.78 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID114172317
Molecular FormulaC10H16ClN3O4S
Molecular Weight309.78 g/mol
Exact Mass309.06
IUPAC Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H16ClN3O4S/c1-5-14(10(2,3)9(15)16)19(17,18)8-7(11)6-12-13(8)4/h6H,5H2,1-4H3,(H,15,16)
InChIKeyHZHPBVYIOFQPCY-UHFFFAOYSA-N
XLogP0.95
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 114172317) is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is HZHPBVYIOFQPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O4S/c1-5-14(10(2,3)9(15)16)19(17,18)8-7(11)6-12-13(8)4/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid?
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 309.78 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114172317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).