5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile

C22H21N5O — CID 95188082

IUPAC5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C22H21N5O/c1-15-4-6-16(7-5-15)20-13-25-26-21(20)18-3-2-10-27(14-18)22(28)17-8-9-19(11-23)24-12-17/h4-9,12-13,18H,2-3,10,14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyBEKDYIVQWPVTDG-SFHVURJKSA-N
MW371.44 g/mol
LogP3.67
Rot. Bonds3

About 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile

5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 95188082) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID95188082
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C22H21N5O/c1-15-4-6-16(7-5-15)20-13-25-26-21(20)18-3-2-10-27(14-18)22(28)17-8-9-19(11-23)24-12-17/h4-9,12-13,18H,2-3,10,14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyBEKDYIVQWPVTDG-SFHVURJKSA-N
XLogP3.67
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclopropylpyrimidin-5-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95223415
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56748606
[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 95211783
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95221804
1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 56738196
(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-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
[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95208493
[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 95209274

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile (CID 95188082) is 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile is Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3ccc(C#N)nc3)C2)cc1.
What is the InChIKey of 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is BEKDYIVQWPVTDG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15-4-6-16(7-5-15)20-13-25-26-21(20)18-3-2-10-27(14-18)22(28)17-8-9-19(11-23)24-12-17/h4-9,12-13,18H,2-3,10,14H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?
5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 95188082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).