[(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone

C22H24N4O — CID 99929635

IUPAC[(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@H]1CCCN(Cc2ccc(Cn3cccn3)cc2)C1
InChIInChI=1S/C22H24N4O/c27-22(21-6-1-2-11-23-21)20-5-3-13-25(17-20)15-18-7-9-19(10-8-18)16-26-14-4-12-24-26/h1-2,4,6-12,14,20H,3,5,13,15-17H2/t20-/m0/s1
InChIKeyYOCGXXVXRQIVMS-FQEVSTJZSA-N
MW360.46 g/mol
LogP3.42
Rot. Bonds6

About [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone

[(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone (PubChem CID 99929635) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
PubChem CID99929635
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@H]1CCCN(Cc2ccc(Cn3cccn3)cc2)C1
InChIInChI=1S/C22H24N4O/c27-22(21-6-1-2-11-23-21)20-5-3-13-25(17-20)15-18-7-9-19(10-8-18)16-26-14-4-12-24-26/h1-2,4,6-12,14,20H,3,5,13,15-17H2/t20-/m0/s1
InChIKeyYOCGXXVXRQIVMS-FQEVSTJZSA-N
XLogP3.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 99926517
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 99959880
[(3S)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 26408898
[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 131952432
[(3S)-1-[2-(5-methylpyrazol-1-yl)ethyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 124852139
[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 77091978
[1-[3-(4-methylpyrazol-1-yl)propyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 91829986
[(3S)-1-[3-(4-methylpyrazol-1-yl)propyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 124757098
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
[(3R)-1-[2-(benzimidazol-1-yl)ethyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 124753012

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone (CID 99929635) is [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@H]1CCCN(Cc2ccc(Cn3cccn3)cc2)C1.
What is the InChIKey of [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone?
The InChIKey is YOCGXXVXRQIVMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(21-6-1-2-11-23-21)20-5-3-13-25(17-20)15-18-7-9-19(10-8-18)16-26-14-4-12-24-26/h1-2,4,6-12,14,20H,3,5,13,15-17H2/t20-/m0/s1.
What are the key properties of [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone?
[(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone has a molecular weight of 360.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 99929635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).