[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

C17H21FN4O — CID 124689358

IUPAC[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESC[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccn(-c2ccccc2F)n1
InChIInChI=1S/C17H21FN4O/c1-12(19)15-7-4-5-10-21(15)17(23)14-9-11-22(20-14)16-8-3-2-6-13(16)18/h2-3,6,8-9,11-12,15H,4-5,7,10,19H2,1H3/t12-,15+/m1/s1
InChIKeyIZCPRUKIJRYBSS-DOMZBBRYSA-N
MW316.38 g/mol
LogP2.35
Rot. Bonds3

About [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 124689358) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID124689358
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESC[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccn(-c2ccccc2F)n1
InChIInChI=1S/C17H21FN4O/c1-12(19)15-7-4-5-10-21(15)17(23)14-9-11-22(20-14)16-8-3-2-6-13(16)18/h2-3,6,8-9,11-12,15H,4-5,7,10,19H2,1H3/t12-,15+/m1/s1
InChIKeyIZCPRUKIJRYBSS-DOMZBBRYSA-N
XLogP2.35
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 124569387
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 119437734
[2-(1-aminoethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119435117
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119436927
[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 97006193
[2-(1-aminoethyl)piperidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107015847
[2-(1-aminoethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone;hydrochloride
CID 119437459
[1-(2-fluorophenyl)pyrazol-3-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877287
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124574217
[2-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119436418
[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119436403
[2-(1-aminoethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 63254989

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (CID 124689358) is [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is C[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccn(-c2ccccc2F)n1.
What is the InChIKey of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is IZCPRUKIJRYBSS-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-12(19)15-7-4-5-10-21(15)17(23)14-9-11-22(20-14)16-8-3-2-6-13(16)18/h2-3,6,8-9,11-12,15H,4-5,7,10,19H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 316.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 124689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).