2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine

C20H22N4 — CID 167436062

IUPAC2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c([C@H]3CCCNC3)ccnc2c1/C=C/c1ccccc1
InChIInChI=1S/C20H22N4/c1-15-18(10-9-16-6-3-2-4-7-16)20-22-13-11-19(24(20)23-15)17-8-5-12-21-14-17/h2-4,6-7,9-11,13,17,21H,5,8,12,14H2,1H3/b10-9+/t17-/m0/s1
InChIKeyFYIVSJUAXRMLSJ-FVNWOWOISA-N
MW318.42 g/mol
LogP3.68
Rot. Bonds3

About 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine

2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 167436062) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID167436062
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c([C@H]3CCCNC3)ccnc2c1/C=C/c1ccccc1
InChIInChI=1S/C20H22N4/c1-15-18(10-9-16-6-3-2-4-7-16)20-22-13-11-19(24(20)23-15)17-8-5-12-21-14-17/h2-4,6-7,9-11,13,17,21H,5,8,12,14H2,1H3/b10-9+/t17-/m0/s1
InChIKeyFYIVSJUAXRMLSJ-FVNWOWOISA-N
XLogP3.68
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-4-piperidin-3-ylpyridine
CID 84662825
4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230693
7-piperidin-3-yl-2-propylpyrazolo[1,5-a]pyrimidine
CID 103315962
2-(2-methylpropyl)-7-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 103316447
7-piperidin-3-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
CID 46737117
3-(2-tert-butylpyrazol-3-yl)piperidine
CID 83392631
3-(2-benzylpyrazol-3-yl)piperidine
CID 83392632
7-piperidin-3-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 24865424
3-(2-cyclopentylpyrazol-3-yl)piperidine
CID 102547955
3-(7-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-2-yl)-1H-pyridin-2-one
CID 167436102
7-piperidin-3-yl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 16670089
ethane;3-(2-methylphenyl)piperidine
CID 144655647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine (CID 167436062) is 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine is Cc1nn2c([C@H]3CCCNC3)ccnc2c1/C=C/c1ccccc1.
What is the InChIKey of 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is FYIVSJUAXRMLSJ-FVNWOWOISA-N. The full InChI is InChI=1S/C20H22N4/c1-15-18(10-9-16-6-3-2-4-7-16)20-22-13-11-19(24(20)23-15)17-8-5-12-21-14-17/h2-4,6-7,9-11,13,17,21H,5,8,12,14H2,1H3/b10-9+/t17-/m0/s1.
What are the key properties of 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine?
2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 318.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-2-phenylethenyl]-7-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167436062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).