(3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone

C16H19N3O3S — CID 2130720

IUPAC(3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1
InChIInChI=1S/C16H19N3O3S/c1-12-10-13(2)19(17-12)16(20)14-6-5-7-15(11-14)23(21,22)18-8-3-4-9-18/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyMTHQRVOQQXZIPM-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.97
Rot. Bonds3

About (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone

(3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 2130720) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID2130720
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1
InChIInChI=1S/C16H19N3O3S/c1-12-10-13(2)19(17-12)16(20)14-6-5-7-15(11-14)23(21,22)18-8-3-4-9-18/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyMTHQRVOQQXZIPM-UHFFFAOYSA-N
XLogP1.97
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 2130720) is (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone is Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is MTHQRVOQQXZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12-10-13(2)19(17-12)16(20)14-6-5-7-15(11-14)23(21,22)18-8-3-4-9-18/h5-7,10-11H,3-4,8-9H2,1-2H3.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
(3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 333.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2130720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).