[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone

C25H31N3O — CID 166232511

IUPAC[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCc6cn[nH]c6C5)(C4)C2)C3)cc1C
InChIInChI=1S/C25H31N3O/c1-16-3-4-21(7-17(16)2)24-9-18-8-19(10-24)12-25(11-18,15-24)23(29)28-6-5-20-13-26-27-22(20)14-28/h3-4,7,13,18-19H,5-6,8-12,14-15H2,1-2H3,(H,26,27)
InChIKeySGQJRDMCCYRWNM-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.45
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone

[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone (PubChem CID 166232511) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
PubChem CID166232511
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCc6cn[nH]c6C5)(C4)C2)C3)cc1C
InChIInChI=1S/C25H31N3O/c1-16-3-4-21(7-17(16)2)24-9-18-8-19(10-24)12-25(11-18,15-24)23(29)28-6-5-20-13-26-27-22(20)14-28/h3-4,7,13,18-19H,5-6,8-12,14-15H2,1-2H3,(H,26,27)
InChIKeySGQJRDMCCYRWNM-UHFFFAOYSA-N
XLogP4.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-acetyl-4-phenyl-N-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxamide
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(6S)-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
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[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
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(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone (CID 166232511) is [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone is Cc1ccc(C23CC4CC(CC(C(=O)N5CCc6cn[nH]c6C5)(C4)C2)C3)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone?
The InChIKey is SGQJRDMCCYRWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-16-3-4-21(7-17(16)2)24-9-18-8-19(10-24)12-25(11-18,15-24)23(29)28-6-5-20-13-26-27-22(20)14-28/h3-4,7,13,18-19H,5-6,8-12,14-15H2,1-2H3,(H,26,27).
What are the key properties of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone?
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone has a molecular weight of 389.54 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone is sourced from PubChem (CID 166232511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).