[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone

C20H21N5O — CID 95221804

IUPAC[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cnccn3)C2)cc1
InChIInChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)17-11-23-24-19(17)16-3-2-10-25(13-16)20(26)18-12-21-8-9-22-18/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyNZFKXGNRYNFDIG-INIZCTEOSA-N
MW347.42 g/mol
LogP3.19
Rot. Bonds3

About [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone

[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 95221804) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID95221804
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cnccn3)C2)cc1
InChIInChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)17-11-23-24-19(17)16-3-2-10-25(13-16)20(26)18-12-21-8-9-22-18/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyNZFKXGNRYNFDIG-INIZCTEOSA-N
XLogP3.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110268757
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56748606
(5-hydroxy-2-pyridinyl)-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 56740484
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56741838
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95205309
(2-cyclopropylpyrimidin-5-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95223415
[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95208493
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 70775154
2-methyl-5-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-4-one
CID 95200554
2-hydroxy-2-methyl-1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 56746262
[(3S)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95840214
2-amino-2-methyl-1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 95196951

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone (CID 95221804) is [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone is Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cnccn3)C2)cc1.
What is the InChIKey of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is NZFKXGNRYNFDIG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)17-11-23-24-19(17)16-3-2-10-25(13-16)20(26)18-12-21-8-9-22-18/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone?
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 347.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 95221804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).