(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide

C20H31N3O — CID 98331774

IUPAC(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCc1cnn(CCCNC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c1
InChIInChI=1S/C20H31N3O/c1-15-10-22-23(11-15)6-4-5-21-17(24)20-9-16-7-18(2,13-20)12-19(3,8-16)14-20/h10-11,16H,4-9,12-14H2,1-3H3,(H,21,24)/t16?,18-,19-,20?/m1/s1
InChIKeyUQEQXQBGLLZSOW-CGIJZDBUSA-N
MW329.49 g/mol
LogP3.69
Rot. Bonds5

About (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide

(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide (PubChem CID 98331774) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide
PubChem CID98331774
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCc1cnn(CCCNC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c1
InChIInChI=1S/C20H31N3O/c1-15-10-22-23(11-15)6-4-5-21-17(24)20-9-16-7-18(2,13-20)12-19(3,8-16)14-20/h10-11,16H,4-9,12-14H2,1-3H3,(H,21,24)/t16?,18-,19-,20?/m1/s1
InChIKeyUQEQXQBGLLZSOW-CGIJZDBUSA-N
XLogP3.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide
CID 98336452
(3R,5R)-N-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyladamantane-1-carboxamide
CID 98331377
3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide
CID 112821786
N-(5-hydroxypentyl)-3,5-dimethyladamantane-1-carboxamide
CID 107318418
3,5-dimethyl-N-[3-(methylamino)propyl]adamantane-1-carboxamide;hydrochloride
CID 119430118
4-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]piperidine-4-carboxamide
CID 114130706
3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide
CID 112767661
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
N-(5-bromopentyl)-3,5-dimethyladamantane-1-carboxamide
CID 107322108
3,3-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 71868427
N-[(2-ethylpyrazol-3-yl)methyl]-3,5-dimethyladamantane-1-carboxamide
CID 17021669

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide (CID 98331774) is (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide is Cc1cnn(CCCNC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The InChIKey is UQEQXQBGLLZSOW-CGIJZDBUSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15-10-22-23(11-15)6-4-5-21-17(24)20-9-16-7-18(2,13-20)12-19(3,8-16)14-20/h10-11,16H,4-9,12-14H2,1-3H3,(H,21,24)/t16?,18-,19-,20?/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide has a molecular weight of 329.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 98331774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).