4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

C14H17ClN4O2 — CID 135457293

IUPAC4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESCN1CCN(c2cn[nH]c2-c2cc(Cl)c(O)cc2O)CC1
InChIInChI=1S/C14H17ClN4O2/c1-18-2-4-19(5-3-18)11-8-16-17-14(11)9-6-10(15)13(21)7-12(9)20/h6-8,20-21H,2-5H2,1H3,(H,16,17)
InChIKeyGHMAZENTGRQLFA-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.89
Rot. Bonds2

About 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (PubChem CID 135457293) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID135457293
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESCN1CCN(c2cn[nH]c2-c2cc(Cl)c(O)cc2O)CC1
InChIInChI=1S/C14H17ClN4O2/c1-18-2-4-19(5-3-18)11-8-16-17-14(11)9-6-10(15)13(21)7-12(9)20/h6-8,20-21H,2-5H2,1H3,(H,16,17)
InChIKeyGHMAZENTGRQLFA-UHFFFAOYSA-N
XLogP1.89
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (CID 135457293) is 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is CN1CCN(c2cn[nH]c2-c2cc(Cl)c(O)cc2O)CC1.
What is the InChIKey of 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is GHMAZENTGRQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-18-2-4-19(5-3-18)11-8-16-17-14(11)9-6-10(15)13(21)7-12(9)20/h6-8,20-21H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 308.77 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 135457293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).