3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

C15H16ClN3OS — CID 5078546

IUPAC3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)CCCl)CSC2
InChIInChI=1S/C15H16ClN3OS/c1-10-4-2-3-5-13(10)19-15(17-14(20)6-7-16)11-8-21-9-12(11)18-19/h2-5H,6-9H2,1H3,(H,17,20)
InChIKeyHAJJMHBOGCOPHP-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 5078546) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
PubChem CID5078546
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)CCCl)CSC2
InChIInChI=1S/C15H16ClN3OS/c1-10-4-2-3-5-13(10)19-15(17-14(20)6-7-16)11-8-21-9-12(11)18-19/h2-5H,6-9H2,1H3,(H,17,20)
InChIKeyHAJJMHBOGCOPHP-UHFFFAOYSA-N
XLogP3.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.49
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 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The IUPAC name of 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 5078546) is 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is Cc1ccccc1-n1nc2c(c1NC(=O)CCCl)CSC2.
What is the InChIKey of 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The InChIKey is HAJJMHBOGCOPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-10-4-2-3-5-13(10)19-15(17-14(20)6-7-16)11-8-21-9-12(11)18-19/h2-5H,6-9H2,1H3,(H,17,20).
What are the key properties of 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 321.83 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 5078546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).