N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide

C26H30FN5O3 — CID 55978135

IUPACN-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C26H30FN5O3/c1-30(26(33)23-18-22(32(34)35)11-12-25(23)31-14-5-6-15-31)13-4-2-3-10-21-17-24(29-28-21)19-8-7-9-20(27)16-19/h7-9,11-12,16-18H,2-6,10,13-15H2,1H3,(H,28,29)
InChIKeyWKFHBQMQJOINML-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.21
Rot. Bonds10

About N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide

N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 55978135) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID55978135
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC NameN-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C26H30FN5O3/c1-30(26(33)23-18-22(32(34)35)11-12-25(23)31-14-5-6-15-31)13-4-2-3-10-21-17-24(29-28-21)19-8-7-9-20(27)16-19/h7-9,11-12,16-18H,2-6,10,13-15H2,1H3,(H,28,29)
InChIKeyWKFHBQMQJOINML-UHFFFAOYSA-N
XLogP5.21
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 55978135) is N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide is CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is WKFHBQMQJOINML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-30(26(33)23-18-22(32(34)35)11-12-25(23)31-14-5-6-15-31)13-4-2-3-10-21-17-24(29-28-21)19-8-7-9-20(27)16-19/h7-9,11-12,16-18H,2-6,10,13-15H2,1H3,(H,28,29).
What are the key properties of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 479.56 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55978135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).