4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol

C28H39N5O2 — CID 42878180

IUPAC4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
SMILESCCCN(Cc1ccc(O)c(O)c1)Cc1c(CC)nn(-c2ccccc2)c1N1CCN(CC)CC1
InChIInChI=1S/C28H39N5O2/c1-4-14-31(20-22-12-13-26(34)27(35)19-22)21-24-25(5-2)29-33(23-10-8-7-9-11-23)28(24)32-17-15-30(6-3)16-18-32/h7-13,19,34-35H,4-6,14-18,20-21H2,1-3H3
InChIKeyPOLDKPGWSQJNNT-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.40
Rot. Bonds10

About 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol

4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol (PubChem CID 42878180) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
PubChem CID42878180
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
SMILESCCCN(Cc1ccc(O)c(O)c1)Cc1c(CC)nn(-c2ccccc2)c1N1CCN(CC)CC1
InChIInChI=1S/C28H39N5O2/c1-4-14-31(20-22-12-13-26(34)27(35)19-22)21-24-25(5-2)29-33(23-10-8-7-9-11-23)28(24)32-17-15-30(6-3)16-18-32/h7-13,19,34-35H,4-6,14-18,20-21H2,1-3H3
InChIKeyPOLDKPGWSQJNNT-UHFFFAOYSA-N
XLogP4.40
TPSA68.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
CID 42690545
2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol
CID 42878188
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(3-phenylpropyl)cyclopropanamine
CID 42690550
N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
CID 42690554
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 42878148
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 42878167
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
CID 46078009
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 42876351
N-[(3,4-difluorophenyl)methyl]-N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 42690426
4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,2-diol
CID 118737764
2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 42876059

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol (CID 42878180) is 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol is CCCN(Cc1ccc(O)c(O)c1)Cc1c(CC)nn(-c2ccccc2)c1N1CCN(CC)CC1.
What is the InChIKey of 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol?
The InChIKey is POLDKPGWSQJNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-4-14-31(20-22-12-13-26(34)27(35)19-22)21-24-25(5-2)29-33(23-10-8-7-9-11-23)28(24)32-17-15-30(6-3)16-18-32/h7-13,19,34-35H,4-6,14-18,20-21H2,1-3H3.
What are the key properties of 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol?
4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol has a molecular weight of 477.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 42878180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).