N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide

C18H21N3O3 — CID 111459881

IUPACN-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide
SMILESO=C(NCC1CCCC(O)C1)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H21N3O3/c22-16-8-4-5-13(9-16)10-19-18(24)17(23)14-11-20-21(12-14)15-6-2-1-3-7-15/h1-3,6-7,11-13,16,22H,4-5,8-10H2,(H,19,24)
InChIKeyVYOBTKSQXFQCNB-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.72
Rot. Bonds5

About N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide

N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide (PubChem CID 111459881) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide
PubChem CID111459881
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide
SMILESO=C(NCC1CCCC(O)C1)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H21N3O3/c22-16-8-4-5-13(9-16)10-19-18(24)17(23)14-11-20-21(12-14)15-6-2-1-3-7-15/h1-3,6-7,11-13,16,22H,4-5,8-10H2,(H,19,24)
InChIKeyVYOBTKSQXFQCNB-UHFFFAOYSA-N
XLogP1.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111460494
1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 99792880
3-[[(1-phenylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270639
2-cyclohexyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 43340159
N-[(3-hydroxycyclohexyl)methyl]-3-phenylimidazole-4-carboxamide
CID 111459853
N-[(3-hydroxycyclohexyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111460488
N-[(3-hydroxycyclohexyl)methyl]-2-phenylacetamide
CID 113241295
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
2-anilino-N-[(3-hydroxycyclohexyl)methyl]acetamide
CID 106135080
N-[(3-hydroxycyclohexyl)methyl]pyridine-2-carboxamide
CID 111460504
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
N-[2-[(3-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N-methylbenzamide
CID 111459956

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide (CID 111459881) is N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide is O=C(NCC1CCCC(O)C1)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide?
The InChIKey is VYOBTKSQXFQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16-8-4-5-13(9-16)10-19-18(24)17(23)14-11-20-21(12-14)15-6-2-1-3-7-15/h1-3,6-7,11-13,16,22H,4-5,8-10H2,(H,19,24).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide?
N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide has a molecular weight of 327.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 111459881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).