(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C25H27N5O3 — CID 19331503

IUPAC(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H27N5O3/c1-19-24(20(2)29(26-19)22-8-4-3-5-9-22)18-27-13-15-28(16-14-27)25(31)12-11-21-7-6-10-23(17-21)30(32)33/h3-12,17H,13-16,18H2,1-2H3/b12-11+
InChIKeyLCDWUFKMMDBVPT-VAWYXSNFSA-N
MW445.52 g/mol
LogP3.75
Rot. Bonds6

About (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 19331503) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID19331503
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H27N5O3/c1-19-24(20(2)29(26-19)22-8-4-3-5-9-22)18-27-13-15-28(16-14-27)25(31)12-11-21-7-6-10-23(17-21)30(32)33/h3-12,17H,13-16,18H2,1-2H3/b12-11+
InChIKeyLCDWUFKMMDBVPT-VAWYXSNFSA-N
XLogP3.75
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.75
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

(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19331682
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 48733311
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331678
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 19331503) is (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is LCDWUFKMMDBVPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-19-24(20(2)29(26-19)22-8-4-3-5-9-22)18-27-13-15-28(16-14-27)25(31)12-11-21-7-6-10-23(17-21)30(32)33/h3-12,17H,13-16,18H2,1-2H3/b12-11+.
What are the key properties of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 445.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19331503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).