3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C21H25ClN4O3S — CID 66861089

IUPAC3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C21H25ClN4O3S/c1-4-5-6-13-30(28,29)24-20(27)10-8-18-15(2)23-25(3)21(18)26-12-11-16-14-17(22)7-9-19(16)26/h7-12,14H,4-6,13H2,1-3H3,(H,24,27)
InChIKeyQXQQRQSSHXLWMQ-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.98
Rot. Bonds8

About 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66861089) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66861089
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C21H25ClN4O3S/c1-4-5-6-13-30(28,29)24-20(27)10-8-18-15(2)23-25(3)21(18)26-12-11-16-14-17(22)7-9-19(16)26/h7-12,14H,4-6,13H2,1-3H3,(H,24,27)
InChIKeyQXQQRQSSHXLWMQ-UHFFFAOYSA-N
XLogP3.98
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66861089) is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21.
What is the InChIKey of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is QXQQRQSSHXLWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-4-5-6-13-30(28,29)24-20(27)10-8-18-15(2)23-25(3)21(18)26-12-11-16-14-17(22)7-9-19(16)26/h7-12,14H,4-6,13H2,1-3H3,(H,24,27).
What are the key properties of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 448.98 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).