(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone

C18H21N3O2S — CID 167524597

IUPAC(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCc1csc(C(=O)C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)c1
InChIInChI=1S/C18H21N3O2S/c1-9(2)13-5-14(20-19-13)18(23)21-6-11-12(7-21)16(11)17(22)15-4-10(3)8-24-15/h4-5,8-9,11-12,16H,6-7H2,1-3H3,(H,19,20)
InChIKeyXWMJABJRJHBTCN-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.10
Rot. Bonds4

About (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone

(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 167524597) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

Compound Name(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
PubChem CID167524597
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCc1csc(C(=O)C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)c1
InChIInChI=1S/C18H21N3O2S/c1-9(2)13-5-14(20-19-13)18(23)21-6-11-12(7-21)16(11)17(22)15-4-10(3)8-24-15/h4-5,8-9,11-12,16H,6-7H2,1-3H3,(H,19,20)
InChIKeyXWMJABJRJHBTCN-UHFFFAOYSA-N
XLogP3.10
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The IUPAC name of (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone (CID 167524597) is (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone.
What is the SMILES notation for (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The canonical SMILES for (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone is Cc1csc(C(=O)C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)c1.
What is the InChIKey of (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The InChIKey is XWMJABJRJHBTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-9(2)13-5-14(20-19-13)18(23)21-6-11-12(7-21)16(11)17(22)15-4-10(3)8-24-15/h4-5,8-9,11-12,16H,6-7H2,1-3H3,(H,19,20).
What are the key properties of (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 167524597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).