3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide

C21H26FN5O3 — CID 92636807

IUPAC3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN5O3/c1-14(28)23-12-20(29)27-9-7-15(8-10-27)11-19-18(13-26(2)25-19)21(30)24-17-5-3-16(22)4-6-17/h3-6,13,15H,7-12H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyCJBYRCRSAZSTTQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.73
Rot. Bonds6

About 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide

3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 92636807) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID92636807
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN5O3/c1-14(28)23-12-20(29)27-9-7-15(8-10-27)11-19-18(13-26(2)25-19)21(30)24-17-5-3-16(22)4-6-17/h3-6,13,15H,7-12H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyCJBYRCRSAZSTTQ-UHFFFAOYSA-N
XLogP1.73
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 92636806
N-(4-fluorophenyl)-1-methyl-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 95815275
N-(4-fluorophenyl)-1-methyl-3-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636802
N-(4-fluorophenyl)-1-methyl-3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92637540
3-[[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]methyl]-N-(4-methoxyphenyl)-1-methylpyrazole-4-carboxamide
CID 92637470
N-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285306
3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-N-(4-methoxyphenyl)-1-methylpyrazole-4-carboxamide
CID 92638029
N-[(4-fluorophenyl)methyl]-1-methyl-3-[[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92637458
N-cyclopentyl-1-methyl-3-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92638024
N-(4-fluorophenyl)-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637846
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
N-(4-acetamidophenyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113007926

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 92636807) is 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide is CC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is CJBYRCRSAZSTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-14(28)23-12-20(29)27-9-7-15(8-10-27)11-19-18(13-26(2)25-19)21(30)24-17-5-3-16(22)4-6-17/h3-6,13,15H,7-12H2,1-2H3,(H,23,28)(H,24,30).
What are the key properties of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-N-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 92636807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).