N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide

C29H37FN6O3 — CID 46080660

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H37FN6O3/c1-5-14-34(29(37)22-8-7-9-25(19-22)36(38)39)20-26-27(6-2)31-35(24-12-10-23(30)11-13-24)28(26)33-17-15-32(16-18-33)21(3)4/h7-13,19,21H,5-6,14-18,20H2,1-4H3
InChIKeyGREBMHMSQDFQRR-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.06
Rot. Bonds10

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide (PubChem CID 46080660) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide
PubChem CID46080660
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H37FN6O3/c1-5-14-34(29(37)22-8-7-9-25(19-22)36(38)39)20-26-27(6-2)31-35(24-12-10-23(30)11-13-24)28(26)33-17-15-32(16-18-33)21(3)4/h7-13,19,21H,5-6,14-18,20H2,1-4H3
InChIKeyGREBMHMSQDFQRR-UHFFFAOYSA-N
XLogP5.06
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.06
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

3-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11625160
US12409171, Name RG-0013995
CID 164626043
N-(5-methyl-2-phenylpyrazol-3-yl)-3,5-dinitrobenzamide
CID 2337502
US12409171, Name RG-0013980
CID 155424525
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-4-(3-fluorobenzoyl)piperazine
CID 2916485
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42735684
[4-(4-Fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844018
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 732505
5-Cyclohexyl-8-[2-(3-nitrophenyl)-2-oxoethyl]-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
CID 14867594
N-(3-acetylphenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 16026537
N-[1-acetyl-5-(3-nitrobenzoyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71451356
3-Acetamido-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-YL]piperidin-3-YL}benzamide
CID 91887897

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide (CID 46080660) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide?
The InChIKey is GREBMHMSQDFQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-5-14-34(29(37)22-8-7-9-25(19-22)36(38)39)20-26-27(6-2)31-35(24-12-10-23(30)11-13-24)28(26)33-17-15-32(16-18-33)21(3)4/h7-13,19,21H,5-6,14-18,20H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide has a molecular weight of 536.65 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide is sourced from PubChem (CID 46080660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).