[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone

C30H42N2O2 — CID 20648056

IUPAC[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone
SMILESCCCCCCCCCCCCOc1ccc(N2CC(C)(C)C(C(=O)c3ccccc3)=N2)cc1
InChIInChI=1S/C30H42N2O2/c1-4-5-6-7-8-9-10-11-12-16-23-34-27-21-19-26(20-22-27)32-24-30(2,3)29(31-32)28(33)25-17-14-13-15-18-25/h13-15,17-22H,4-12,16,23-24H2,1-3H3
InChIKeyMMDGNCZPLCGDTA-UHFFFAOYSA-N
MW462.68 g/mol
LogP8.07
Rot. Bonds15

About [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone

[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone (PubChem CID 20648056) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone
PubChem CID20648056
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone
SMILESCCCCCCCCCCCCOc1ccc(N2CC(C)(C)C(C(=O)c3ccccc3)=N2)cc1
InChIInChI=1S/C30H42N2O2/c1-4-5-6-7-8-9-10-11-12-16-23-34-27-21-19-26(20-22-27)32-24-30(2,3)29(31-32)28(33)25-17-14-13-15-18-25/h13-15,17-22H,4-12,16,23-24H2,1-3H3
InChIKeyMMDGNCZPLCGDTA-UHFFFAOYSA-N
XLogP8.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
CID 140981142
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
pentoxybenzene;undecane
CID 174778179
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone?
The IUPAC name of [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone (CID 20648056) is [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone is CCCCCCCCCCCCOc1ccc(N2CC(C)(C)C(C(=O)c3ccccc3)=N2)cc1.
What is the InChIKey of [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone?
The InChIKey is MMDGNCZPLCGDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-4-5-6-7-8-9-10-11-12-16-23-34-27-21-19-26(20-22-27)32-24-30(2,3)29(31-32)28(33)25-17-14-13-15-18-25/h13-15,17-22H,4-12,16,23-24H2,1-3H3.
What are the key properties of [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone?
[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone has a molecular weight of 462.68 g/mol, XLogP of 8.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone is sourced from PubChem (CID 20648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).