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

C19H19ClN4O3S — CID 66859570

IUPAC3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C19H19ClN4O3S/c1-12-16(6-8-18(25)22-28(26,27)15-4-5-15)19(23(2)21-12)24-10-9-13-11-14(20)3-7-17(13)24/h3,6-11,15H,4-5H2,1-2H3,(H,22,25)
InChIKeyCANUWKBCNMQXMY-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.95
Rot. Bonds5

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

3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide (PubChem CID 66859570) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
PubChem CID66859570
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C19H19ClN4O3S/c1-12-16(6-8-18(25)22-28(26,27)15-4-5-15)19(23(2)21-12)24-10-9-13-11-14(20)3-7-17(13)24/h3,6-11,15H,4-5H2,1-2H3,(H,22,25)
InChIKeyCANUWKBCNMQXMY-UHFFFAOYSA-N
XLogP2.95
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide (CID 66859570) is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide?
The InChIKey is CANUWKBCNMQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-12-16(6-8-18(25)22-28(26,27)15-4-5-15)19(23(2)21-12)24-10-9-13-11-14(20)3-7-17(13)24/h3,6-11,15H,4-5H2,1-2H3,(H,22,25).
What are the key properties of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide?
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide has a molecular weight of 418.91 g/mol, XLogP of 2.95, 5 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-cyclopropylsulfonylprop-2-enamide is sourced from PubChem (CID 66859570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).