(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide

C25H29N3O3 — CID 19456350

IUPAC(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2cnn(C)c2C)cc1COc1ccccc1C
InChIInChI=1S/C25H29N3O3/c1-18-8-6-7-9-23(18)31-17-21-14-20(10-12-24(21)30-5)11-13-25(29)27(3)16-22-15-26-28(4)19(22)2/h6-15H,16-17H2,1-5H3/b13-11+
InChIKeyXNDREFWLZOPACC-ACCUITESSA-N
MW419.53 g/mol
LogP4.30
Rot. Bonds8

About (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide

(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide (PubChem CID 19456350) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
PubChem CID19456350
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2cnn(C)c2C)cc1COc1ccccc1C
InChIInChI=1S/C25H29N3O3/c1-18-8-6-7-9-23(18)31-17-21-14-20(10-12-24(21)30-5)11-13-25(29)27(3)16-22-15-26-28(4)19(22)2/h6-15H,16-17H2,1-5H3/b13-11+
InChIKeyXNDREFWLZOPACC-ACCUITESSA-N
XLogP4.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
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-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
CID 19451883
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498704
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19330271
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-[(1-methylpyrazol-3-yl)methyl]prop-2-enamide
CID 19329215
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19563164
3-[(4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456362
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19401977

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide (CID 19456350) is (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2cnn(C)c2C)cc1COc1ccccc1C.
What is the InChIKey of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is XNDREFWLZOPACC-ACCUITESSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-8-6-7-9-23(18)31-17-21-14-20(10-12-24(21)30-5)11-13-25(29)27(3)16-22-15-26-28(4)19(22)2/h6-15H,16-17H2,1-5H3/b13-11+.
What are the key properties of (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 19456350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).