4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol

C19H20ClN4O2+ — CID 135500045

IUPAC4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol
SMILESC#CC[N+]1(CC#C)CCN(c2cn[nH]c2-c2cc(Cl)c(O)cc2O)CC1
InChIInChI=1S/C19H19ClN4O2/c1-3-7-24(8-4-2)9-5-23(6-10-24)16-13-21-22-19(16)14-11-15(20)18(26)12-17(14)25/h1-2,11-13H,5-10H2,(H2-,21,22,25,26)/p+1
InChIKeyQZRGOWDFECPMRS-UHFFFAOYSA-O
MW371.85 g/mol
LogP2.04
Rot. Bonds4

About 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol

4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol (PubChem CID 135500045) has the molecular formula C19H20ClN4O2+ and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol
PubChem CID135500045
Molecular FormulaC19H20ClN4O2+
Molecular Weight371.85 g/mol
Exact Mass371.13
IUPAC Name4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol
SMILESC#CC[N+]1(CC#C)CCN(c2cn[nH]c2-c2cc(Cl)c(O)cc2O)CC1
InChIInChI=1S/C19H19ClN4O2/c1-3-7-24(8-4-2)9-5-23(6-10-24)16-13-21-22-19(16)14-11-15(20)18(26)12-17(14)25/h1-2,11-13H,5-10H2,(H2-,21,22,25,26)/p+1
InChIKeyQZRGOWDFECPMRS-UHFFFAOYSA-O
XLogP2.04
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol?
The IUPAC name of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol (CID 135500045) is 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol.
What is the SMILES notation for 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol?
The canonical SMILES for 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol is C#CC[N+]1(CC#C)CCN(c2cn[nH]c2-c2cc(Cl)c(O)cc2O)CC1.
What is the InChIKey of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol?
The InChIKey is QZRGOWDFECPMRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN4O2/c1-3-7-24(8-4-2)9-5-23(6-10-24)16-13-21-22-19(16)14-11-15(20)18(26)12-17(14)25/h1-2,11-13H,5-10H2,(H2-,21,22,25,26)/p+1.
What are the key properties of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol?
4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol has a molecular weight of 371.85 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol is sourced from PubChem (CID 135500045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).