5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol

C13H15ClN4O2 — CID 137083700

IUPAC5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol
SMILESOc1cc(Cl)cc(-c2[nH]ncc2N2CCNCC2)c1O
InChIInChI=1S/C13H15ClN4O2/c14-8-5-9(13(20)11(19)6-8)12-10(7-16-17-12)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
InChIKeyFVLLJILKKOMGKR-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.55
Rot. Bonds2

About 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol

5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol (PubChem CID 137083700) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol
PubChem CID137083700
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol
SMILESOc1cc(Cl)cc(-c2[nH]ncc2N2CCNCC2)c1O
InChIInChI=1S/C13H15ClN4O2/c14-8-5-9(13(20)11(19)6-8)12-10(7-16-17-12)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
InChIKeyFVLLJILKKOMGKR-UHFFFAOYSA-N
XLogP1.55
TPSA84.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol?
The IUPAC name of 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol (CID 137083700) is 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol.
What is the SMILES notation for 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol?
The canonical SMILES for 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol is Oc1cc(Cl)cc(-c2[nH]ncc2N2CCNCC2)c1O.
What is the InChIKey of 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol?
The InChIKey is FVLLJILKKOMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-8-5-9(13(20)11(19)6-8)12-10(7-16-17-12)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17).
What are the key properties of 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol?
5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol has a molecular weight of 294.74 g/mol, XLogP of 1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,2-diol is sourced from PubChem (CID 137083700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).