[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C21H23N5O — CID 95205309

IUPAC[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cncnc3C)C2)cc1
InChIInChI=1S/C21H23N5O/c1-14-5-7-16(8-6-14)19-11-24-25-20(19)17-4-3-9-26(12-17)21(27)18-10-22-13-23-15(18)2/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeySJKKSEWXWFZGOY-KRWDZBQOSA-N
MW361.45 g/mol
LogP3.50
Rot. Bonds3

About [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 95205309) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID95205309
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cncnc3C)C2)cc1
InChIInChI=1S/C21H23N5O/c1-14-5-7-16(8-6-14)19-11-24-25-20(19)17-4-3-9-26(12-17)21(27)18-10-22-13-23-15(18)2/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeySJKKSEWXWFZGOY-KRWDZBQOSA-N
XLogP3.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56748606
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95221804
(2-cyclopropylpyrimidin-5-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95223415
(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
3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56756479
2-methyl-5-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-4-one
CID 95200554
4-hydroxy-5-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56747717
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95213744
2-hydroxy-2-methyl-1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 56746262
[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95208493
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95188060

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 95205309) is [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cncnc3C)C2)cc1.
What is the InChIKey of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is SJKKSEWXWFZGOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-5-7-16(8-6-14)19-11-24-25-20(19)17-4-3-9-26(12-17)21(27)18-10-22-13-23-15(18)2/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 3.50, 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]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 95205309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).