1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

C23H30FN5O2 — CID 86873365

IUPAC1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CCN(C(=O)c2cnn(-c3ccccc3F)c2)CC1
InChIInChI=1S/C23H30FN5O2/c24-20-6-1-2-7-21(20)29-17-19(16-26-29)23(31)28-14-8-18(9-15-28)22(30)25-10-5-13-27-11-3-4-12-27/h1-2,6-7,16-18H,3-5,8-15H2,(H,25,30)
InChIKeyXPSVWPFSFAGYPW-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.47
Rot. Bonds7

About 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 86873365) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID86873365
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CCN(C(=O)c2cnn(-c3ccccc3F)c2)CC1
InChIInChI=1S/C23H30FN5O2/c24-20-6-1-2-7-21(20)29-17-19(16-26-29)23(31)28-14-8-18(9-15-28)22(30)25-10-5-13-27-11-3-4-12-27/h1-2,6-7,16-18H,3-5,8-15H2,(H,25,30)
InChIKeyXPSVWPFSFAGYPW-UHFFFAOYSA-N
XLogP2.47
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (CID 86873365) is 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is O=C(NCCCN1CCCC1)C1CCN(C(=O)c2cnn(-c3ccccc3F)c2)CC1.
What is the InChIKey of 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is XPSVWPFSFAGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c24-20-6-1-2-7-21(20)29-17-19(16-26-29)23(31)28-14-8-18(9-15-28)22(30)25-10-5-13-27-11-3-4-12-27/h1-2,6-7,16-18H,3-5,8-15H2,(H,25,30).
What are the key properties of 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 86873365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).