4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline

C22H23N6+ — CID 163459861

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline
SMILESCc1cccc(N2CCN(c3ncnc4ccc(C5=C[NH2+]N=C5)cc34)CC2)c1
InChIInChI=1S/C22H22N6/c1-16-3-2-4-19(11-16)27-7-9-28(10-8-27)22-20-12-17(18-13-25-26-14-18)5-6-21(20)23-15-24-22/h2-6,11-15H,7-10H2,1H3,(H,25,26)/p+1
InChIKeyBNQOMJKZFRKJPI-UHFFFAOYSA-O
MW371.47 g/mol
LogP2.17
Rot. Bonds3

About 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline

4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline (PubChem CID 163459861) has the molecular formula C22H23N6+ and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline
PubChem CID163459861
Molecular FormulaC22H23N6+
Molecular Weight371.47 g/mol
Exact Mass371.20
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline
SMILESCc1cccc(N2CCN(c3ncnc4ccc(C5=C[NH2+]N=C5)cc34)CC2)c1
InChIInChI=1S/C22H22N6/c1-16-3-2-4-19(11-16)27-7-9-28(10-8-27)22-20-12-17(18-13-25-26-14-18)5-6-21(20)23-15-24-22/h2-6,11-15H,7-10H2,1H3,(H,25,26)/p+1
InChIKeyBNQOMJKZFRKJPI-UHFFFAOYSA-O
XLogP2.17
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline
CID 21002638
4,5-dimethyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine
CID 154829084
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylquinazoline
CID 112843750
4-[4-(3-fluorophenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031982
4-[4-(3-fluorophenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;methane
CID 159342726
4-(4-phenylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 22031719
5-bromo-4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine
CID 66343054
3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]benzamide
CID 173113564
4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031492
6-(4-chlorophenyl)-4-piperidin-1-ylquinazoline
CID 69016475
6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline
CID 22031431
6-(1H-pyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 22032423

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline (CID 163459861) is 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline is Cc1cccc(N2CCN(c3ncnc4ccc(C5=C[NH2+]N=C5)cc34)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline?
The InChIKey is BNQOMJKZFRKJPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N6/c1-16-3-2-4-19(11-16)27-7-9-28(10-8-27)22-20-12-17(18-13-25-26-14-18)5-6-21(20)23-15-24-22/h2-6,11-15H,7-10H2,1H3,(H,25,26)/p+1.
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline?
4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline has a molecular weight of 371.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-1-ium-4-yl)quinazoline is sourced from PubChem (CID 163459861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).