N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide

C21H22F3N5O3S — CID 66859681

IUPACN-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1C=CC(=O)NS(=O)(=O)NCC1CC1
InChIInChI=1S/C21H22F3N5O3S/c1-13-17(7-8-19(30)27-33(31,32)25-12-14-3-4-14)20(28(2)26-13)29-10-9-15-5-6-16(11-18(15)29)21(22,23)24/h5-11,14,25H,3-4,12H2,1-2H3,(H,27,30)
InChIKeyJBUXUSVHGKNUMZ-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.07
Rot. Bonds7

About N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide

N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide (PubChem CID 66859681) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide
PubChem CID66859681
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1C=CC(=O)NS(=O)(=O)NCC1CC1
InChIInChI=1S/C21H22F3N5O3S/c1-13-17(7-8-19(30)27-33(31,32)25-12-14-3-4-14)20(28(2)26-13)29-10-9-15-5-6-16(11-18(15)29)21(22,23)24/h5-11,14,25H,3-4,12H2,1-2H3,(H,27,30)
InChIKeyJBUXUSVHGKNUMZ-UHFFFAOYSA-N
XLogP3.07
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
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 N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide (CID 66859681) is N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide is Cc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1C=CC(=O)NS(=O)(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is JBUXUSVHGKNUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-13-17(7-8-19(30)27-33(31,32)25-12-14-3-4-14)20(28(2)26-13)29-10-9-15-5-6-16(11-18(15)29)21(22,23)24/h5-11,14,25H,3-4,12H2,1-2H3,(H,27,30).
What are the key properties of N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 481.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66859681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).