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

C25H28ClN3O3 — CID 19325737

IUPAC(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2cc(Cl)c(C)n2)cc1COc1cccc(C)c1
InChIInChI=1S/C25H28ClN3O3/c1-18-6-4-7-22(14-18)32-17-21-15-20(8-10-24(21)31-3)9-11-25(30)27-12-5-13-29-16-23(26)19(2)28-29/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,27,30)/b11-9+
InChIKeyQTULNBYTYUJQNA-PKNBQFBNSA-N
MW453.97 g/mol
LogP4.96
Rot. Bonds10

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

(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19325737) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
PubChem CID19325737
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2cc(Cl)c(C)n2)cc1COc1cccc(C)c1
InChIInChI=1S/C25H28ClN3O3/c1-18-6-4-7-22(14-18)32-17-21-15-20(8-10-24(21)31-3)9-11-25(30)27-12-5-13-29-16-23(26)19(2)28-29/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,27,30)/b11-9+
InChIKeyQTULNBYTYUJQNA-PKNBQFBNSA-N
XLogP4.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.96
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-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346055
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19330271
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409115
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19325756
(E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19325962
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19288822
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19346342
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19345301
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284536
(E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19287263
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346517
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19395496

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19325737) is (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCn2cc(Cl)c(C)n2)cc1COc1cccc(C)c1.
What is the InChIKey of (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is QTULNBYTYUJQNA-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-18-6-4-7-22(14-18)32-17-21-15-20(8-10-24(21)31-3)9-11-25(30)27-12-5-13-29-16-23(26)19(2)28-29/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,27,30)/b11-9+.
What are the key properties of (E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 453.97 g/mol, XLogP of 4.96, 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-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19325737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).