benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate

C21H19N3O3 — CID 26831536

IUPACbenzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H19N3O3/c25-20(22-14-21(26)27-16-17-7-3-1-4-8-17)12-11-18-13-23-24(15-18)19-9-5-2-6-10-19/h1-13,15H,14,16H2,(H,22,25)/b12-11+
InChIKeyDLWZMUYYHPPEBJ-VAWYXSNFSA-N
MW361.40 g/mol
LogP2.75
Rot. Bonds7

About benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate

benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate (PubChem CID 26831536) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
PubChem CID26831536
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namebenzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H19N3O3/c25-20(22-14-21(26)27-16-17-7-3-1-4-8-17)12-11-18-13-23-24(15-18)19-9-5-2-6-10-19/h1-13,15H,14,16H2,(H,22,25)/b12-11+
InChIKeyDLWZMUYYHPPEBJ-VAWYXSNFSA-N
XLogP2.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.75
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-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 34500553
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 75895788
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
benzyl 2-(hexa-2,4-dienoylamino)acetate
CID 78587830
2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34759044

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate (CID 26831536) is benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate is O=C(/C=C/c1cnn(-c2ccccc2)c1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
The InChIKey is DLWZMUYYHPPEBJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(22-14-21(26)27-16-17-7-3-1-4-8-17)12-11-18-13-23-24(15-18)19-9-5-2-6-10-19/h1-13,15H,14,16H2,(H,22,25)/b12-11+.
What are the key properties of benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate has a molecular weight of 361.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 26831536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).