[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone

C22H22FN5O3 — CID 2916485

IUPAC[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C22H22FN5O3/c1-15-12-16(2)27(24-15)21-14-19(6-7-20(21)28(30)31)25-8-10-26(11-9-25)22(29)17-4-3-5-18(23)13-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyYDXLMCQTHQGLGZ-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.50
Rot. Bonds4

About [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone

[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 2916485) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID2916485
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C22H22FN5O3/c1-15-12-16(2)27(24-15)21-14-19(6-7-20(21)28(30)31)25-8-10-26(11-9-25)22(29)17-4-3-5-18(23)13-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyYDXLMCQTHQGLGZ-UHFFFAOYSA-N
XLogP3.50
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 3757722
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5295805
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
CID 2941674
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 2975470
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 2916485) is [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is YDXLMCQTHQGLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-15-12-16(2)27(24-15)21-14-19(6-7-20(21)28(30)31)25-8-10-26(11-9-25)22(29)17-4-3-5-18(23)13-17/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 423.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 2916485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).