[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone

C22H21FN4O2 — CID 92573997

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone
SMILESNc1c(C(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2/c23-17-8-10-18(11-9-17)27-21(24)19(13-25-27)20(28)16-7-4-12-26(14-16)22(29)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,16H,4,7,12,14,24H2/t16-/m0/s1
InChIKeyPMTIXEBGCAOILF-INIZCTEOSA-N
MW392.43 g/mol
LogP3.33
Rot. Bonds4

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone (PubChem CID 92573997) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone
PubChem CID92573997
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone
SMILESNc1c(C(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2/c23-17-8-10-18(11-9-17)27-21(24)19(13-25-27)20(28)16-7-4-12-26(14-16)22(29)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,16H,4,7,12,14,24H2/t16-/m0/s1
InChIKeyPMTIXEBGCAOILF-INIZCTEOSA-N
XLogP3.33
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 110239672
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 92570408
(5-amino-1-phenylpyrazol-4-yl)-(1-benzoylpyrrolidin-3-yl)methanone
CID 110239730
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92595156
5-[(3R)-3-(5-amino-1-phenylpyrazole-4-carbonyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 92566902
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 92610733
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610978
(5-amino-1-phenylpyrazol-4-yl)-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methanone
CID 110239660
1-[2-[(3R)-3-(5-amino-1-phenylpyrazole-4-carbonyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92575852
1-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110239695
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99638797
(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173520

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone (CID 92573997) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone is Nc1c(C(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)cnn1-c1ccc(F)cc1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone?
The InChIKey is PMTIXEBGCAOILF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-8-10-18(11-9-17)27-21(24)19(13-25-27)20(28)16-7-4-12-26(14-16)22(29)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,16H,4,7,12,14,24H2/t16-/m0/s1.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone has a molecular weight of 392.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-benzoylpiperidin-3-yl]methanone is sourced from PubChem (CID 92573997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).