N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine

C22H29N3 — CID 4034866

IUPACN-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine
SMILESCc1ccc(-c2[nH]ncc2CNC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C22H29N3/c1-14-3-4-19(5-15(14)2)21-20(13-24-25-21)12-23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,13,16-18,23H,6-12H2,1-2H3,(H,24,25)
InChIKeyGSQYVCNTKHYFQO-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.75
Rot. Bonds4

About N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine

N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine (PubChem CID 4034866) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine
PubChem CID4034866
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC NameN-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine
SMILESCc1ccc(-c2[nH]ncc2CNC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C22H29N3/c1-14-3-4-19(5-15(14)2)21-20(13-24-25-21)12-23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,13,16-18,23H,6-12H2,1-2H3,(H,24,25)
InChIKeyGSQYVCNTKHYFQO-UHFFFAOYSA-N
XLogP4.75
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 42518974
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-1-(4-fluorophenyl)-1-pyridin-4-ylmethanamine
CID 45218220
2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101287
1-[4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 74229930
2-[(1-adamantylamino)methyl]-4-methylphenol
CID 63323320
N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]adamantan-1-amine
CID 118215671
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 42197072
(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
CID 94092445
ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 25285258
2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79490632

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine (CID 4034866) is N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine is Cc1ccc(-c2[nH]ncc2CNC23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine?
The InChIKey is GSQYVCNTKHYFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-14-3-4-19(5-15(14)2)21-20(13-24-25-21)12-23-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,13,16-18,23H,6-12H2,1-2H3,(H,24,25).
What are the key properties of N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine?
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine has a molecular weight of 335.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 4034866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).