[4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone

C17H20FN5O3 — CID 55827795

IUPAC[4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nn(C)c(NC2CCN(C(=O)c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20FN5O3/c1-11-15(23(25)26)16(21(2)20-11)19-12-7-9-22(10-8-12)17(24)13-5-3-4-6-14(13)18/h3-6,12,19H,7-10H2,1-2H3
InChIKeyCWLQTPFFNCAPBS-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.49
Rot. Bonds4

About [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone

[4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 55827795) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID55827795
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name[4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nn(C)c(NC2CCN(C(=O)c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20FN5O3/c1-11-15(23(25)26)16(21(2)20-11)19-12-7-9-22(10-8-12)17(24)13-5-3-4-6-14(13)18/h3-6,12,19H,7-10H2,1-2H3
InChIKeyCWLQTPFFNCAPBS-UHFFFAOYSA-N
XLogP2.49
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
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

3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide
CID 55838280
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
N-[2-(4-fluorophenyl)cyclopentyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133353681
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
2-fluoro-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzamide
CID 108549339
N-[1-(2-fluorobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820857
2-[6-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137268094
(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78851286
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108554387
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 110820368
2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
CID 78875640

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone (CID 55827795) is [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone is Cc1nn(C)c(NC2CCN(C(=O)c3ccccc3F)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is CWLQTPFFNCAPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-11-15(23(25)26)16(21(2)20-11)19-12-7-9-22(10-8-12)17(24)13-5-3-4-6-14(13)18/h3-6,12,19H,7-10H2,1-2H3.
What are the key properties of [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone?
[4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 361.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]piperidin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 55827795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).