(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide

C19H22ClF2N3O — CID 55549462

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(C)Cc2ccc(F)cc2F)c1Cl
InChIInChI=1S/C19H22ClF2N3O/c1-4-5-10-25-19(20)16(13(2)23-25)8-9-18(26)24(3)12-14-6-7-15(21)11-17(14)22/h6-9,11H,4-5,10,12H2,1-3H3/b9-8+
InChIKeyRJMXRZCJPUHABG-CMDGGOBGSA-N
MW381.85 g/mol
LogP4.60
Rot. Bonds7

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 55549462) has the molecular formula C19H22ClF2N3O and a molecular weight of 381.85 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
PubChem CID55549462
Molecular FormulaC19H22ClF2N3O
Molecular Weight381.85 g/mol
Exact Mass381.14
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(C)Cc2ccc(F)cc2F)c1Cl
InChIInChI=1S/C19H22ClF2N3O/c1-4-5-10-25-19(20)16(13(2)23-25)8-9-18(26)24(3)12-14-6-7-15(21)11-17(14)22/h6-9,11H,4-5,10,12H2,1-3H3/b9-8+
InChIKeyRJMXRZCJPUHABG-CMDGGOBGSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide (CID 55549462) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)N(C)Cc2ccc(F)cc2F)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is RJMXRZCJPUHABG-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H22ClF2N3O/c1-4-5-10-25-19(20)16(13(2)23-25)8-9-18(26)24(3)12-14-6-7-15(21)11-17(14)22/h6-9,11H,4-5,10,12H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 381.85 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 55549462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).