2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

C10H15N3O5S — CID 43208988

IUPAC2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCn1cc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)cn1
InChIInChI=1S/C10H15N3O5S/c1-13-6-7(5-11-13)9(14)12-8(10(15)16)3-4-19(2,17)18/h5-6,8H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyPCRBHSXENTZPOL-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.96
Rot. Bonds6

About 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43208988) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43208988
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCn1cc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)cn1
InChIInChI=1S/C10H15N3O5S/c1-13-6-7(5-11-13)9(14)12-8(10(15)16)3-4-19(2,17)18/h5-6,8H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyPCRBHSXENTZPOL-UHFFFAOYSA-N
XLogP-0.96
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 43208988) is 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is Cn1cc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)cn1.
What is the InChIKey of 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is PCRBHSXENTZPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-13-6-7(5-11-13)9(14)12-8(10(15)16)3-4-19(2,17)18/h5-6,8H,3-4H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 289.31 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43208988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).