(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

C18H20ClN3O3 — CID 8869941

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C18H20ClN3O3/c1-3-4-9-22-18(19)14(12(2)21-22)6-8-17(23)20-13-5-7-15-16(10-13)25-11-24-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,23)/b8-6+
InChIKeyXJQQZHJZGHDYRI-SOFGYWHQSA-N
MW361.83 g/mol
LogP4.03
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 8869941) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
PubChem CID8869941
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C18H20ClN3O3/c1-3-4-9-22-18(19)14(12(2)21-22)6-8-17(23)20-13-5-7-15-16(10-13)25-11-24-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,23)/b8-6+
InChIKeyXJQQZHJZGHDYRI-SOFGYWHQSA-N
XLogP4.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9145853
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
CID 78829082
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860250
(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-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590744
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39737858
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 43000050
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (CID 8869941) is (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is XJQQZHJZGHDYRI-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-3-4-9-22-18(19)14(12(2)21-22)6-8-17(23)20-13-5-7-15-16(10-13)25-11-24-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,23)/b8-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 361.83 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 8869941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).