2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid

C16H19N3O5S — CID 119230920

IUPAC2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CS(=O)(=O)CCCc2ccccc2)n1
InChIInChI=1S/C16H19N3O5S/c20-15(17-14-8-9-19(18-14)11-16(21)22)12-25(23,24)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9H,4,7,10-12H2,(H,21,22)(H,17,18,20)
InChIKeyFVNJKNLRUWXGBQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.95
Rot. Bonds9

About 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 119230920) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID119230920
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CS(=O)(=O)CCCc2ccccc2)n1
InChIInChI=1S/C16H19N3O5S/c20-15(17-14-8-9-19(18-14)11-16(21)22)12-25(23,24)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9H,4,7,10-12H2,(H,21,22)(H,17,18,20)
InChIKeyFVNJKNLRUWXGBQ-UHFFFAOYSA-N
XLogP0.95
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]pyrazol-1-yl]acetic acid
CID 120524711
2-[3-[[2-(2-phenylethoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230954
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901
2-(3-phenylpropylsulfonyl)-N-(4-propan-2-ylphenyl)acetamide
CID 39716958
3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
CID 55687715
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
N-(3,4-difluorophenyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 38955056
2-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]acetamide
CID 55687459
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 119230981
2-[3-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoylamino]pyrazol-1-yl]acetic acid
CID 119230806
2-[3-[[5-(diethylamino)-5-oxopentanoyl]amino]pyrazol-1-yl]acetic acid
CID 119230833

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid (CID 119230920) is 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)CS(=O)(=O)CCCc2ccccc2)n1.
What is the InChIKey of 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is FVNJKNLRUWXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c20-15(17-14-8-9-19(18-14)11-16(21)22)12-25(23,24)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9H,4,7,10-12H2,(H,21,22)(H,17,18,20).
What are the key properties of 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 365.41 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).