4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide

C22H24FN5O3 — CID 52692671

IUPAC4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
SMILESCN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24FN5O3/c1-27(22(29)16-8-11-19(24)21(13-16)28(30)31)12-4-2-3-5-18-14-20(26-25-18)15-6-9-17(23)10-7-15/h6-11,13-14H,2-5,12,24H2,1H3,(H,25,26)
InChIKeyPSLAMUVNDSHRLM-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.19
Rot. Bonds9

About 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide

4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide (PubChem CID 52692671) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
PubChem CID52692671
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
SMILESCN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24FN5O3/c1-27(22(29)16-8-11-19(24)21(13-16)28(30)31)12-4-2-3-5-18-14-20(26-25-18)15-6-9-17(23)10-7-15/h6-11,13-14H,2-5,12,24H2,1H3,(H,25,26)
InChIKeyPSLAMUVNDSHRLM-UHFFFAOYSA-N
XLogP4.19
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide (CID 52692671) is 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide is CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide?
The InChIKey is PSLAMUVNDSHRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-27(22(29)16-8-11-19(24)21(13-16)28(30)31)12-4-2-3-5-18-14-20(26-25-18)15-6-9-17(23)10-7-15/h6-11,13-14H,2-5,12,24H2,1H3,(H,25,26).
What are the key properties of 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide?
4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide has a molecular weight of 425.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 52692671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).