N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide

C12H18ClN3OS — CID 3354038

IUPACN-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide
SMILESCC(Cl)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2
InChIInChI=1S/C12H18ClN3OS/c1-7(13)11(17)14-10-8-5-18-6-9(8)15-16(10)12(2,3)4/h7H,5-6H2,1-4H3,(H,14,17)
InChIKeyKGQSNMLRFSCDBB-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.95
Rot. Bonds2

About N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide

N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide (PubChem CID 3354038) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide.

Molecular Properties

Compound NameN-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide
PubChem CID3354038
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC NameN-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide
SMILESCC(Cl)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2
InChIInChI=1S/C12H18ClN3OS/c1-7(13)11(17)14-10-8-5-18-6-9(8)15-16(10)12(2,3)4/h7H,5-6H2,1-4H3,(H,14,17)
InChIKeyKGQSNMLRFSCDBB-UHFFFAOYSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide?
The IUPAC name of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide (CID 3354038) is N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide.
What is the SMILES notation for N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide?
The canonical SMILES for N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide is CC(Cl)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2.
What is the InChIKey of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide?
The InChIKey is KGQSNMLRFSCDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-7(13)11(17)14-10-8-5-18-6-9(8)15-16(10)12(2,3)4/h7H,5-6H2,1-4H3,(H,14,17).
What are the key properties of N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide?
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide has a molecular weight of 287.82 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloropropanamide is sourced from PubChem (CID 3354038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).