[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H25N3O2 — CID 146115384

IUPAC[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1cccc(C2=CCN(C(=O)c3n[nH]c4c3C[C@@H](C)O[C@H]4C)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-13-5-4-6-17(11-13)16-7-9-24(10-8-16)21(25)20-18-12-14(2)26-15(3)19(18)22-23-20/h4-7,11,14-15H,8-10,12H2,1-3H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyKTIPDZJLYUDLJE-CABCVRRESA-N
MW351.45 g/mol
LogP3.67
Rot. Bonds2

About [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 146115384) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID146115384
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1cccc(C2=CCN(C(=O)c3n[nH]c4c3C[C@@H](C)O[C@H]4C)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-13-5-4-6-17(11-13)16-7-9-24(10-8-16)21(25)20-18-12-14(2)26-15(3)19(18)22-23-20/h4-7,11,14-15H,8-10,12H2,1-3H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyKTIPDZJLYUDLJE-CABCVRRESA-N
XLogP3.67
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 146115384) is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1cccc(C2=CCN(C(=O)c3n[nH]c4c3C[C@@H](C)O[C@H]4C)CC2)c1.
What is the InChIKey of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is KTIPDZJLYUDLJE-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-5-4-6-17(11-13)16-7-9-24(10-8-16)21(25)20-18-12-14(2)26-15(3)19(18)22-23-20/h4-7,11,14-15H,8-10,12H2,1-3H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 146115384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).