(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C23H23N5O3 — CID 48733311

IUPAC(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H23N5O3/c29-23(10-9-20-16-24-27(18-20)21-6-2-1-3-7-21)26-13-11-25(12-14-26)17-19-5-4-8-22(15-19)28(30)31/h1-10,15-16,18H,11-14,17H2/b10-9+
InChIKeyYIIVHPCPPXRZCM-MDZDMXLPSA-N
MW417.47 g/mol
LogP3.14
Rot. Bonds6

About (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 48733311) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID48733311
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H23N5O3/c29-23(10-9-20-16-24-27(18-20)21-6-2-1-3-7-21)26-13-11-25(12-14-26)17-19-5-4-8-22(15-19)28(30)31/h1-10,15-16,18H,11-14,17H2/b10-9+
InChIKeyYIIVHPCPPXRZCM-MDZDMXLPSA-N
XLogP3.14
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 94135480
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 19331503
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
3-nitro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8867207
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 48733311) is (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is YIIVHPCPPXRZCM-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(10-9-20-16-24-27(18-20)21-6-2-1-3-7-21)26-13-11-25(12-14-26)17-19-5-4-8-22(15-19)28(30)31/h1-10,15-16,18H,11-14,17H2/b10-9+.
What are the key properties of (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 417.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 48733311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).