4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile

C26H28N4O3 — CID 122677163

IUPAC4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1[nH]nc(OCCO)c1C
InChIInChI=1S/C26H28N4O3/c1-17-3-6-22(15-23(17)24-18(2)25(29-28-24)33-14-13-31)26(32)30-11-9-21(10-12-30)20-7-4-19(16-27)5-8-20/h3-8,15,21,31H,9-14H2,1-2H3,(H,28,29)
InChIKeyQLODJIZDUBTZSB-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.96
Rot. Bonds6

About 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 122677163) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID122677163
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1[nH]nc(OCCO)c1C
InChIInChI=1S/C26H28N4O3/c1-17-3-6-22(15-23(17)24-18(2)25(29-28-24)33-14-13-31)26(32)30-11-9-21(10-12-30)20-7-4-19(16-27)5-8-20/h3-8,15,21,31H,9-14H2,1-2H3,(H,28,29)
InChIKeyQLODJIZDUBTZSB-UHFFFAOYSA-N
XLogP3.96
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-(2-methoxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylphenyl]-[3-(4-methylphenyl)azetidin-1-yl]methanone
CID 122677175
4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 90066823
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
CID 176574181
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-(2-hydroxyethylamino)pyridine-4-carboxamide
CID 69168018
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 121277579
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile (CID 122677163) is 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1[nH]nc(OCCO)c1C.
What is the InChIKey of 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is QLODJIZDUBTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-3-6-22(15-23(17)24-18(2)25(29-28-24)33-14-13-31)26(32)30-11-9-21(10-12-30)20-7-4-19(16-27)5-8-20/h3-8,15,21,31H,9-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 122677163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).