N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide

C26H29FN4O2 — CID 110250332

IUPACN,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn[nH]c1C1CCCCN1C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN4O2/c1-3-30(4-2)26(33)22-17-28-29-24(22)23-10-5-6-15-31(23)25(32)20-9-7-8-19(16-20)18-11-13-21(27)14-12-18/h7-9,11-14,16-17,23H,3-6,10,15H2,1-2H3,(H,28,29)
InChIKeyBQXCNCNUQSUSMV-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.07
Rot. Bonds6

About N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide

N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide (PubChem CID 110250332) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
PubChem CID110250332
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC NameN,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn[nH]c1C1CCCCN1C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN4O2/c1-3-30(4-2)26(33)22-17-28-29-24(22)23-10-5-6-15-31(23)25(32)20-9-7-8-19(16-20)18-11-13-21(27)14-12-18/h7-9,11-14,16-17,23H,3-6,10,15H2,1-2H3,(H,28,29)
InChIKeyBQXCNCNUQSUSMV-UHFFFAOYSA-N
XLogP5.07
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide (CID 110250332) is N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide is CCN(CC)C(=O)c1cn[nH]c1C1CCCCN1C(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is BQXCNCNUQSUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-30(4-2)26(33)22-17-28-29-24(22)23-10-5-6-15-31(23)25(32)20-9-7-8-19(16-20)18-11-13-21(27)14-12-18/h7-9,11-14,16-17,23H,3-6,10,15H2,1-2H3,(H,28,29).
What are the key properties of N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide?
N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[1-[3-(4-fluorophenyl)benzoyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 110250332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).