N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C19H31N3O3 — CID 111115374

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)NCC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H31N3O3/c1-12-15(13(2)22(6)21-12)16(23)17(24)20-11-19(25)9-7-14(8-10-19)18(3,4)5/h14,25H,7-11H2,1-6H3,(H,20,24)
InChIKeyKVMMWVVWLRQQOD-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.30
Rot. Bonds4

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 111115374) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID111115374
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)NCC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H31N3O3/c1-12-15(13(2)22(6)21-12)16(23)17(24)20-11-19(25)9-7-14(8-10-19)18(3,4)5/h14,25H,7-11H2,1-6H3,(H,20,24)
InChIKeyKVMMWVVWLRQQOD-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-tert-butylcyclohexyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19575849
N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 79039754
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 71941250
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
CID 63319605
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)urea
CID 111115016
4-tert-butyl-N-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 30663515
2-oxo-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 97065089
2-oxo-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 97065086
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111481801
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide
CID 166221535
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 111115226
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 111539116

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 111115374) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1C(=O)C(=O)NCC1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is KVMMWVVWLRQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-12-15(13(2)22(6)21-12)16(23)17(24)20-11-19(25)9-7-14(8-10-19)18(3,4)5/h14,25H,7-11H2,1-6H3,(H,20,24).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 349.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 111115374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).