(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

C24H26ClN3O3 — CID 19330271

IUPAC(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2cc(Cl)cn2)cc1COc1ccccc1C
InChIInChI=1S/C24H26ClN3O3/c1-18-6-3-4-7-22(18)31-17-20-14-19(8-10-23(20)30-2)9-11-24(29)26-12-5-13-28-16-21(25)15-27-28/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,26,29)/b11-9+
InChIKeyNEXRTCHIUKTCCQ-PKNBQFBNSA-N
MW439.94 g/mol
LogP4.65
Rot. Bonds10

About (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19330271) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
PubChem CID19330271
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2cc(Cl)cn2)cc1COc1ccccc1C
InChIInChI=1S/C24H26ClN3O3/c1-18-6-3-4-7-22(18)31-17-20-14-19(8-10-23(20)30-2)9-11-24(29)26-12-5-13-28-16-21(25)15-27-28/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,26,29)/b11-9+
InChIKeyNEXRTCHIUKTCCQ-PKNBQFBNSA-N
XLogP4.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19293671
(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19325737
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-[(1-methylpyrazol-3-yl)methyl]prop-2-enamide
CID 19329215
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19400674
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(2-methylphenoxy)acetamide
CID 19331958
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19402912
(E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409341
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 1001142
(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 92903679
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19346342
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19330271) is (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCn2cc(Cl)cn2)cc1COc1ccccc1C.
What is the InChIKey of (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is NEXRTCHIUKTCCQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-18-6-3-4-7-22(18)31-17-20-14-19(8-10-23(20)30-2)9-11-24(29)26-12-5-13-28-16-21(25)15-27-28/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,26,29)/b11-9+.
What are the key properties of (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 439.94 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19330271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).