N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide

C24H31N3O — CID 3883319

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n1
InChIInChI=1S/C24H31N3O/c1-23(2,3)20-12-21(27(26-20)19-7-5-4-6-8-19)25-22(28)24-13-16-9-17(14-24)11-18(10-16)15-24/h4-8,12,16-18H,9-11,13-15H2,1-3H3,(H,25,28)
InChIKeyMRXPWQWKXHPJOP-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.32
Rot. Bonds3

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide (PubChem CID 3883319) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide
PubChem CID3883319
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n1
InChIInChI=1S/C24H31N3O/c1-23(2,3)20-12-21(27(26-20)19-7-5-4-6-8-19)25-22(28)24-13-16-9-17(14-24)11-18(10-16)15-24/h4-8,12,16-18H,9-11,13-15H2,1-3H3,(H,25,28)
InChIKeyMRXPWQWKXHPJOP-UHFFFAOYSA-N
XLogP5.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468
N-(3-tert-butyl-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 2473696
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6591087
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4575404
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16613947
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3-dichlorobenzamide
CID 46088066
2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 3960800
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 38852167
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide (CID 3883319) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide is CC(C)(C)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide?
The InChIKey is MRXPWQWKXHPJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-23(2,3)20-12-21(27(26-20)19-7-5-4-6-8-19)25-22(28)24-13-16-9-17(14-24)11-18(10-16)15-24/h4-8,12,16-18H,9-11,13-15H2,1-3H3,(H,25,28).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)adamantane-1-carboxamide is sourced from PubChem (CID 3883319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).