[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone

C27H33N3O2 — CID 55841224

IUPAC[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC1=NN(c2ccc(C(=O)N3CCC(C(=O)c4ccc(CC(C)C)cc4)CC3)cc2)CC1
InChIInChI=1S/C27H33N3O2/c1-19(2)18-21-4-6-22(7-5-21)26(31)23-13-15-29(16-14-23)27(32)24-8-10-25(11-9-24)30-17-12-20(3)28-30/h4-11,19,23H,12-18H2,1-3H3
InChIKeyRTWDJGLVSGAMGX-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.21
Rot. Bonds6

About [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone

[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone (PubChem CID 55841224) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
PubChem CID55841224
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC1=NN(c2ccc(C(=O)N3CCC(C(=O)c4ccc(CC(C)C)cc4)CC3)cc2)CC1
InChIInChI=1S/C27H33N3O2/c1-19(2)18-21-4-6-22(7-5-21)26(31)23-13-15-29(16-14-23)27(32)24-8-10-25(11-9-24)30-17-12-20(3)28-30/h4-11,19,23H,12-18H2,1-3H3
InChIKeyRTWDJGLVSGAMGX-UHFFFAOYSA-N
XLogP5.21
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone with MolForge

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Related Compounds

[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
[1-(3-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707739
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707770
[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 120623759
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
[1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 86953089
N-[3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]acetamide
CID 55707534
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 78899968
N-[2-methyl-5-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]benzamide
CID 55723196
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 99608820
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570

Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
The IUPAC name of [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone (CID 55841224) is [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone is CC1=NN(c2ccc(C(=O)N3CCC(C(=O)c4ccc(CC(C)C)cc4)CC3)cc2)CC1.
What is the InChIKey of [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
The InChIKey is RTWDJGLVSGAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19(2)18-21-4-6-22(7-5-21)26(31)23-13-15-29(16-14-23)27(32)24-8-10-25(11-9-24)30-17-12-20(3)28-30/h4-11,19,23H,12-18H2,1-3H3.
What are the key properties of [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone has a molecular weight of 431.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 55841224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).