1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone

C22H21N5O5 — CID 3492704

IUPAC1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1c(C(=O)N2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])cnn1-c1ccccc1
InChIInChI=1S/C22H21N5O5/c1-16-18(14-23-26(16)17-8-3-2-4-9-17)22(29)25-13-7-12-24(25)21(28)15-32-20-11-6-5-10-19(20)27(30)31/h2-6,8-11,14H,7,12-13,15H2,1H3
InChIKeyYNEQUAXLFMUYNR-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.76
Rot. Bonds6

About 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 3492704) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID3492704
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1c(C(=O)N2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])cnn1-c1ccccc1
InChIInChI=1S/C22H21N5O5/c1-16-18(14-23-26(16)17-8-3-2-4-9-17)22(29)25-13-7-12-24(25)21(28)15-32-20-11-6-5-10-19(20)27(30)31/h2-6,8-11,14H,7,12-13,15H2,1H3
InChIKeyYNEQUAXLFMUYNR-UHFFFAOYSA-N
XLogP2.76
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.76
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

1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 3755477
[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3707275
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-3-prop-2-enoxypropan-1-one
CID 3721584
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23849558
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3858161
ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3565251
(2-ethyl-5-methylpyrazol-3-yl)-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]methanone
CID 4999829
N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide
CID 3274639
[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone
CID 3873552
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 3492704) is 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone is Cc1c(C(=O)N2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])cnn1-c1ccccc1.
What is the InChIKey of 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is YNEQUAXLFMUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-16-18(14-23-26(16)17-8-3-2-4-9-17)22(29)25-13-7-12-24(25)21(28)15-32-20-11-6-5-10-19(20)27(30)31/h2-6,8-11,14H,7,12-13,15H2,1H3.
What are the key properties of 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 435.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 3492704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).