[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone

C30H33N3O — CID 157289205

IUPAC[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
SMILESC#Cc1ccc(C2CCN(C(=O)c3cc(-c4cc(CC)[nH]n4)c(C4CCC4)cc3C)CC2)cc1
InChIInChI=1S/C30H33N3O/c1-4-21-9-11-22(12-10-21)23-13-15-33(16-14-23)30(34)26-19-28(29-18-25(5-2)31-32-29)27(17-20(26)3)24-7-6-8-24/h1,9-12,17-19,23-24H,5-8,13-16H2,2-3H3,(H,31,32)
InChIKeyBAPFYMJKJKTUGF-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.22
Rot. Bonds5

About [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone

[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone (PubChem CID 157289205) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
PubChem CID157289205
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
SMILESC#Cc1ccc(C2CCN(C(=O)c3cc(-c4cc(CC)[nH]n4)c(C4CCC4)cc3C)CC2)cc1
InChIInChI=1S/C30H33N3O/c1-4-21-9-11-22(12-10-21)23-13-15-33(16-14-23)30(34)26-19-28(29-18-25(5-2)31-32-29)27(17-20(26)3)24-7-6-8-24/h1,9-12,17-19,23-24H,5-8,13-16H2,2-3H3,(H,31,32)
InChIKeyBAPFYMJKJKTUGF-UHFFFAOYSA-N
XLogP6.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
CID 159745167
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
CID 158788228
1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine
CID 130216708
4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride
CID 160533319
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033417
2-cyclobutyl-5-(4-imidazo[1,2-a]pyridin-6-ylpiperidine-1-carbonyl)-N,4-dimethylbenzamide
CID 90066765

Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone?
The IUPAC name of [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone (CID 157289205) is [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone is C#Cc1ccc(C2CCN(C(=O)c3cc(-c4cc(CC)[nH]n4)c(C4CCC4)cc3C)CC2)cc1.
What is the InChIKey of [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone?
The InChIKey is BAPFYMJKJKTUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c1-4-21-9-11-22(12-10-21)23-13-15-33(16-14-23)30(34)26-19-28(29-18-25(5-2)31-32-29)27(17-20(26)3)24-7-6-8-24/h1,9-12,17-19,23-24H,5-8,13-16H2,2-3H3,(H,31,32).
What are the key properties of [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone?
[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone has a molecular weight of 451.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 157289205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).