(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate

C13H21N3O4S — CID 166242543

IUPAC(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)C1CC1)C(=O)OCc1ccnn1C
InChIInChI=1S/C13H21N3O4S/c1-9(2)12(15-21(18,19)11-4-5-11)13(17)20-8-10-6-7-14-16(10)3/h6-7,9,11-12,15H,4-5,8H2,1-3H3
InChIKeyHXGRTBFUZBWFFW-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.57
Rot. Bonds7

About (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate

(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate (PubChem CID 166242543) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate
PubChem CID166242543
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)C1CC1)C(=O)OCc1ccnn1C
InChIInChI=1S/C13H21N3O4S/c1-9(2)12(15-21(18,19)11-4-5-11)13(17)20-8-10-6-7-14-16(10)3/h6-7,9,11-12,15H,4-5,8H2,1-3H3
InChIKeyHXGRTBFUZBWFFW-UHFFFAOYSA-N
XLogP0.57
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate?
The IUPAC name of (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate (CID 166242543) is (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate is CC(C)C(NS(=O)(=O)C1CC1)C(=O)OCc1ccnn1C.
What is the InChIKey of (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate?
The InChIKey is HXGRTBFUZBWFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9(2)12(15-21(18,19)11-4-5-11)13(17)20-8-10-6-7-14-16(10)3/h6-7,9,11-12,15H,4-5,8H2,1-3H3.
What are the key properties of (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate?
(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate has a molecular weight of 315.40 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 166242543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).