4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one

C20H24N6O3 — CID 142878070

IUPAC4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]n(Cc3cc(OC)ccc3O)c(=O)c21
InChIInChI=1S/C20H24N6O3/c1-3-4-9-25-17-18(22-20(25)24-10-7-21-8-11-24)23-26(19(17)28)13-14-12-15(29-2)5-6-16(14)27/h5-6,12,21,23,27H,7-11,13H2,1-2H3
InChIKeyFPMCYCHDJHIZDJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.72
Rot. Bonds5

About 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one

4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one (PubChem CID 142878070) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one.

Molecular Properties

Compound Name4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one
PubChem CID142878070
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]n(Cc3cc(OC)ccc3O)c(=O)c21
InChIInChI=1S/C20H24N6O3/c1-3-4-9-25-17-18(22-20(25)24-10-7-21-8-11-24)23-26(19(17)28)13-14-12-15(29-2)5-6-16(14)27/h5-6,12,21,23,27H,7-11,13H2,1-2H3
InChIKeyFPMCYCHDJHIZDJ-UHFFFAOYSA-N
XLogP0.72
TPSA100.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one?
The IUPAC name of 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one (CID 142878070) is 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one.
What is the SMILES notation for 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one?
The canonical SMILES for 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one is CC#CCn1c(N2CCNCC2)nc2[nH]n(Cc3cc(OC)ccc3O)c(=O)c21.
What is the InChIKey of 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one?
The InChIKey is FPMCYCHDJHIZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-3-4-9-25-17-18(22-20(25)24-10-7-21-8-11-24)23-26(19(17)28)13-14-12-15(29-2)5-6-16(14)27/h5-6,12,21,23,27H,7-11,13H2,1-2H3.
What are the key properties of 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one?
4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one has a molecular weight of 396.45 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-5-piperazin-1-yl-1H-imidazo[4,5-c]pyrazol-3-one is sourced from PubChem (CID 142878070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).