2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid

C21H29N5O3 — CID 154923717

IUPAC2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid
SMILESCc1nn(CCO)c(C)c1-n1ccnc1-c1ccc(C(C)N(C)C)cc1.O=CO
InChIInChI=1S/C20H27N5O.CH2O2/c1-14-19(16(3)25(22-14)12-13-26)24-11-10-21-20(24)18-8-6-17(7-9-18)15(2)23(4)5;2-1-3/h6-11,15,26H,12-13H2,1-5H3;1H,(H,2,3)
InChIKeyYTOGUKCAXISPOB-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.67
Rot. Bonds6

About 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid

2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid (PubChem CID 154923717) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid
PubChem CID154923717
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid
SMILESCc1nn(CCO)c(C)c1-n1ccnc1-c1ccc(C(C)N(C)C)cc1.O=CO
InChIInChI=1S/C20H27N5O.CH2O2/c1-14-19(16(3)25(22-14)12-13-26)24-11-10-21-20(24)18-8-6-17(7-9-18)15(2)23(4)5;2-1-3/h6-11,15,26H,12-13H2,1-5H3;1H,(H,2,3)
InChIKeyYTOGUKCAXISPOB-UHFFFAOYSA-N
XLogP2.67
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US9790203, Example 7
CID 76283147
1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine
CID 16188252
1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine
CID 16188413
1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine
CID 16189933
1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16191936
1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16192279
1-[1-(4-Fluorophenyl)propyl]-5-(1-methylpyrazol-4-yl)imidazole
CID 46980420
2-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]ethanol
CID 76314414
2-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]acetic acid
CID 76325320
5-(Imidazol-1-ylmethyl)-1-methyl-3-phenylpyrazole
CID 137658690
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16188766
US9018217, 1-[2-[2-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-ethyl-4-phenyl-imidazol-1-yl)-propan-2-ol
CID 44548117

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid?
The IUPAC name of 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid (CID 154923717) is 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid.
What is the SMILES notation for 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid?
The canonical SMILES for 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid is Cc1nn(CCO)c(C)c1-n1ccnc1-c1ccc(C(C)N(C)C)cc1.O=CO.
What is the InChIKey of 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid?
The InChIKey is YTOGUKCAXISPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.CH2O2/c1-14-19(16(3)25(22-14)12-13-26)24-11-10-21-20(24)18-8-6-17(7-9-18)15(2)23(4)5;2-1-3/h6-11,15,26H,12-13H2,1-5H3;1H,(H,2,3).
What are the key properties of 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid?
2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid has a molecular weight of 399.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-3,5-dimethylpyrazol-1-yl]ethanol;formic acid is sourced from PubChem (CID 154923717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).