N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide

C22H21N3O3 — CID 78905766

IUPACN,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)C=Cc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-24(2)22(27)16-28-20-10-6-7-18(13-20)21(26)12-11-17-14-23-25(15-17)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3
InChIKeyIDKRRYUGWUJIND-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.24
Rot. Bonds7

About N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide

N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 78905766) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
PubChem CID78905766
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)C=Cc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-24(2)22(27)16-28-20-10-6-7-18(13-20)21(26)12-11-17-14-23-25(15-17)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3
InChIKeyIDKRRYUGWUJIND-UHFFFAOYSA-N
XLogP3.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.24
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

N,N-dimethyl-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 9033760
N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685
(E)-1-(3-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9033178
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768
N,N-dimethyl-2-[3-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 60589228
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide (CID 78905766) is N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide is CN(C)C(=O)COc1cccc(C(=O)C=Cc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is IDKRRYUGWUJIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)22(27)16-28-20-10-6-7-18(13-20)21(26)12-11-17-14-23-25(15-17)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide?
N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 78905766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).