(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide

C19H24ClN3O2 — CID 26586348

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCc2ccccc2OC)c1Cl
InChIInChI=1S/C19H24ClN3O2/c1-4-5-12-23-19(20)16(14(2)22-23)10-11-18(24)21-13-15-8-6-7-9-17(15)25-3/h6-11H,4-5,12-13H2,1-3H3,(H,21,24)/b11-10+
InChIKeyXZIXYQUYSWDGJJ-ZHACJKMWSA-N
MW361.87 g/mol
LogP3.98
Rot. Bonds8

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 26586348) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
PubChem CID26586348
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCc2ccccc2OC)c1Cl
InChIInChI=1S/C19H24ClN3O2/c1-4-5-12-23-19(20)16(14(2)22-23)10-11-18(24)21-13-15-8-6-7-9-17(15)25-3/h6-11H,4-5,12-13H2,1-3H3,(H,21,24)/b11-10+
InChIKeyXZIXYQUYSWDGJJ-ZHACJKMWSA-N
XLogP3.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
CID 46520978
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 43000050
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide (CID 26586348) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NCc2ccccc2OC)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is XZIXYQUYSWDGJJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-4-5-12-23-19(20)16(14(2)22-23)10-11-18(24)21-13-15-8-6-7-9-17(15)25-3/h6-11H,4-5,12-13H2,1-3H3,(H,21,24)/b11-10+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 361.87 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26586348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).