(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C23H18ClFN4O3 — CID 2714384

IUPAC(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18ClFN4O3/c1-14-19(22(24)29(28-14)13-15-2-4-17(25)5-3-15)10-16(12-26)23(30)27-18-6-7-20-21(11-18)32-9-8-31-20/h2-7,10-11H,8-9,13H2,1H3,(H,27,30)/b16-10+
InChIKeyJVXHPBDAPAHGCY-MHWRWJLKSA-N
MW452.87 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 2714384) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID2714384
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18ClFN4O3/c1-14-19(22(24)29(28-14)13-15-2-4-17(25)5-3-15)10-16(12-26)23(30)27-18-6-7-20-21(11-18)32-9-8-31-20/h2-7,10-11H,8-9,13H2,1H3,(H,27,30)/b16-10+
InChIKeyJVXHPBDAPAHGCY-MHWRWJLKSA-N
XLogP4.35
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 2714384) is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is JVXHPBDAPAHGCY-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-14-19(22(24)29(28-14)13-15-2-4-17(25)5-3-15)10-16(12-26)23(30)27-18-6-7-20-21(11-18)32-9-8-31-20/h2-7,10-11H,8-9,13H2,1H3,(H,27,30)/b16-10+.
What are the key properties of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 452.87 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 2714384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).