1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one

C19H25N5O4 — CID 19323295

IUPAC1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCN(Cc2cccc(OC)c2)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H25N5O4/c1-3-18(23-14-16(12-20-23)24(26)27)19(25)22-9-7-21(8-10-22)13-15-5-4-6-17(11-15)28-2/h4-6,11-12,14,18H,3,7-10,13H2,1-2H3
InChIKeyJUUGOVDJHMNZTF-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.10
Rot. Bonds7

About 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one (PubChem CID 19323295) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
PubChem CID19323295
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCN(Cc2cccc(OC)c2)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H25N5O4/c1-3-18(23-14-16(12-20-23)24(26)27)19(25)22-9-7-21(8-10-22)13-15-5-4-6-17(11-15)28-2/h4-6,11-12,14,18H,3,7-10,13H2,1-2H3
InChIKeyJUUGOVDJHMNZTF-UHFFFAOYSA-N
XLogP2.10
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297312
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70763536
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19323314

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one (CID 19323295) is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one is CCC(C(=O)N1CCN(Cc2cccc(OC)c2)CC1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
The InChIKey is JUUGOVDJHMNZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-3-18(23-14-16(12-20-23)24(26)27)19(25)22-9-7-21(8-10-22)13-15-5-4-6-17(11-15)28-2/h4-6,11-12,14,18H,3,7-10,13H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one?
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 19323295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).