2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one

C18H20N4OS — CID 140891695

IUPAC2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccsc1
InChIInChI=1S/C18H20N4OS/c1-18(2,3)17(23)22-16(20-11-13-7-9-24-12-13)10-15(21-22)14-6-4-5-8-19-14/h4-10,12,20H,11H2,1-3H3
InChIKeyOAKGETSMOIUJQQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.30
Rot. Bonds4

About 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one

2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one (PubChem CID 140891695) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one
PubChem CID140891695
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccsc1
InChIInChI=1S/C18H20N4OS/c1-18(2,3)17(23)22-16(20-11-13-7-9-24-12-13)10-15(21-22)14-6-4-5-8-19-14/h4-10,12,20H,11H2,1-3H3
InChIKeyOAKGETSMOIUJQQ-UHFFFAOYSA-N
XLogP4.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one (CID 140891695) is 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one is CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccsc1.
What is the InChIKey of 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one?
The InChIKey is OAKGETSMOIUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-18(2,3)17(23)22-16(20-11-13-7-9-24-12-13)10-15(21-22)14-6-4-5-8-19-14/h4-10,12,20H,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one?
2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one has a molecular weight of 340.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-pyridin-2-yl-5-(thiophen-3-ylmethylamino)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 140891695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).