methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate

C33H40N2O3 — CID 19982292

IUPACmethyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
SMILESCOC(=O)CCCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.O
InChIInChI=1S/C33H38N2O2.H2O/c1-37-30(36)25-17-6-4-2-3-5-7-18-26-35-33(29-23-15-10-16-24-29)31(27-19-11-8-12-20-27)32(34-35)28-21-13-9-14-22-28;/h8-16,19-24H,2-7,17-18,25-26H2,1H3;1H2
InChIKeyUKJZODZXAGZBFC-UHFFFAOYSA-N
MW512.69 g/mol
LogP7.74
Rot. Bonds14

About methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate

methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate (PubChem CID 19982292) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate.

Molecular Properties

Compound Namemethyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
PubChem CID19982292
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Namemethyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
SMILESCOC(=O)CCCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.O
InChIInChI=1S/C33H38N2O2.H2O/c1-37-30(36)25-17-6-4-2-3-5-7-18-26-35-33(29-23-15-10-16-24-29)31(27-19-11-8-12-20-27)32(34-35)28-21-13-9-14-22-28;/h8-16,19-24H,2-7,17-18,25-26H2,1H3;1H2
InChIKeyUKJZODZXAGZBFC-UHFFFAOYSA-N
XLogP7.74
TPSA75.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.74
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

methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 15725742
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
CID 54196470
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
CID 15125646
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 19982285
3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
CID 67794237
methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
CID 10435598
methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate
CID 50952859
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 3-(4,5-diphenylpyrazol-1-yl)propanoate
CID 14723696
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
CID 15228842

Frequently Asked Questions

What is the IUPAC name of methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate?
The IUPAC name of methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate (CID 19982292) is methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate.
What is the SMILES notation for methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate?
The canonical SMILES for methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate is COC(=O)CCCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.O.
What is the InChIKey of methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate?
The InChIKey is UKJZODZXAGZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2.H2O/c1-37-30(36)25-17-6-4-2-3-5-7-18-26-35-33(29-23-15-10-16-24-29)31(27-19-11-8-12-20-27)32(34-35)28-21-13-9-14-22-28;/h8-16,19-24H,2-7,17-18,25-26H2,1H3;1H2.
What are the key properties of methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate?
methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate has a molecular weight of 512.69 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate is sourced from PubChem (CID 19982292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).