(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate

C20H17N2O3- — CID 2526128

IUPAC(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/p-1/b12-11+
InChIKeyWDLBGYAIDUCZMC-VAWYXSNFSA-M
MW333.37 g/mol
LogP2.37
Rot. Bonds6

About (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate

(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 2526128) has the molecular formula C20H17N2O3- and a molecular weight of 333.37 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
PubChem CID2526128
Molecular FormulaC20H17N2O3-
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/p-1/b12-11+
InChIKeyWDLBGYAIDUCZMC-VAWYXSNFSA-M
XLogP2.37
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.37
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)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 43021260
2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 17429834
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
1-benzyl-3-(2-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 9273186
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25393779
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
CID 39964471
(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602835
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 25387163
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate (CID 2526128) is (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate is COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is WDLBGYAIDUCZMC-VAWYXSNFSA-M. The full InChI is InChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/p-1/b12-11+.
What are the key properties of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate?
(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 333.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2526128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).