(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide

C22H22N4O3 — CID 9076758

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H22N4O3/c1-17(20-9-6-10-21(13-20)26(28)29)24(2)22(27)12-11-19-14-23-25(16-19)15-18-7-4-3-5-8-18/h3-14,16-17H,15H2,1-2H3/b12-11+/t17-/m1/s1
InChIKeyLVRWPWTZMUKLIC-FMQWLBJXSA-N
MW390.44 g/mol
LogP4.07
Rot. Bonds7

About (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide (PubChem CID 9076758) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
PubChem CID9076758
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H22N4O3/c1-17(20-9-6-10-21(13-20)26(28)29)24(2)22(27)12-11-19-14-23-25(16-19)15-18-7-4-3-5-8-18/h3-14,16-17H,15H2,1-2H3/b12-11+/t17-/m1/s1
InChIKeyLVRWPWTZMUKLIC-FMQWLBJXSA-N
XLogP4.07
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9088983
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46601351
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 9183564
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol
CID 139343471
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 24532515
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide (CID 9076758) is (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide?
The InChIKey is LVRWPWTZMUKLIC-FMQWLBJXSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-17(20-9-6-10-21(13-20)26(28)29)24(2)22(27)12-11-19-14-23-25(16-19)15-18-7-4-3-5-8-18/h3-14,16-17H,15H2,1-2H3/b12-11+/t17-/m1/s1.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide has a molecular weight of 390.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9076758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).