2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol

C24H31N5O2 — CID 123865065

IUPAC2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol
SMILESCC(CO)NC(O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIInChI=1S/C24H31N5O2/c1-17(16-30)25-24(31)20-5-3-4-19(14-20)23-15-22(26-27-23)18-6-8-21(9-7-18)29-12-10-28(2)11-13-29/h3-9,14-15,17,24-25,30-31H,10-13,16H2,1-2H3,(H,26,27)
InChIKeyIUGVOPRJBCQDDG-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.46
Rot. Bonds7

About 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol

2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol (PubChem CID 123865065) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol
PubChem CID123865065
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol
SMILESCC(CO)NC(O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIInChI=1S/C24H31N5O2/c1-17(16-30)25-24(31)20-5-3-4-19(14-20)23-15-22(26-27-23)18-6-8-21(9-7-18)29-12-10-28(2)11-13-29/h3-9,14-15,17,24-25,30-31H,10-13,16H2,1-2H3,(H,26,27)
InChIKeyIUGVOPRJBCQDDG-UHFFFAOYSA-N
XLogP2.46
TPSA87.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]phenyl]piperazine
CID 175397594
1-[4-[3-[3-(fluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]-4-methylpiperazine
CID 153409891
1-[4-[3-[3-(fluoromethoxy)phenyl]-1H-pyrazol-5-yl]phenyl]-4-methylpiperazine
CID 153409935
ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 144833651
2-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66889875
3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide
CID 66898425
6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]pyridine-2-carboxylic acid
CID 66889608
N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide
CID 11706503
3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66893760
N-(aminomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
CID 71124381
1-methyl-4-[3-(2H-triazol-4-yl)phenyl]piperazine
CID 175938497
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrrol-2-yl)phenyl]urea
CID 141420973

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol?
The IUPAC name of 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol (CID 123865065) is 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol.
What is the SMILES notation for 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol?
The canonical SMILES for 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol is CC(CO)NC(O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1.
What is the InChIKey of 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol?
The InChIKey is IUGVOPRJBCQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17(16-30)25-24(31)20-5-3-4-19(14-20)23-15-22(26-27-23)18-6-8-21(9-7-18)29-12-10-28(2)11-13-29/h3-9,14-15,17,24-25,30-31H,10-13,16H2,1-2H3,(H,26,27).
What are the key properties of 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol?
2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol has a molecular weight of 421.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol is sourced from PubChem (CID 123865065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).