(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

C20H22FN5O3S — CID 66859012

IUPAC(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CC1
InChIInChI=1S/C20H22FN5O3S/c1-13-17(6-8-19(27)24-30(28,29)22-12-14-3-4-14)20(25(2)23-13)26-10-9-15-11-16(21)5-7-18(15)26/h5-11,14,22H,3-4,12H2,1-2H3,(H,24,27)/b8-6+
InChIKeyVNMJNOLSXICOMQ-SOFGYWHQSA-N
MW431.49 g/mol
LogP2.19
Rot. Bonds7

About (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 66859012) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID66859012
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CC1
InChIInChI=1S/C20H22FN5O3S/c1-13-17(6-8-19(27)24-30(28,29)22-12-14-3-4-14)20(25(2)23-13)26-10-9-15-11-16(21)5-7-18(15)26/h5-11,14,22H,3-4,12H2,1-2H3,(H,24,27)/b8-6+
InChIKeyVNMJNOLSXICOMQ-SOFGYWHQSA-N
XLogP2.19
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.19
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 (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 66859012) is (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is Cc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CC1.
What is the InChIKey of (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is VNMJNOLSXICOMQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-13-17(6-8-19(27)24-30(28,29)22-12-14-3-4-14)20(25(2)23-13)26-10-9-15-11-16(21)5-7-18(15)26/h5-11,14,22H,3-4,12H2,1-2H3,(H,24,27)/b8-6+.
What are the key properties of (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 431.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66859012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).