1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol

C23H27N7O2 — CID 176503769

IUPAC1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol
SMILESCn1cc(-c2cc(OCC(O)CN3CCN(c4ncn[nH]4)CC3)cc3ccccc23)cn1
InChIInChI=1S/C23H27N7O2/c1-28-13-18(12-26-28)22-11-20(10-17-4-2-3-5-21(17)22)32-15-19(31)14-29-6-8-30(9-7-29)23-24-16-25-27-23/h2-5,10-13,16,19,31H,6-9,14-15H2,1H3,(H,24,25,27)
InChIKeyKKMQBTGOHIQOQA-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.92
Rot. Bonds7

About 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol

1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol (PubChem CID 176503769) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol
PubChem CID176503769
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol
SMILESCn1cc(-c2cc(OCC(O)CN3CCN(c4ncn[nH]4)CC3)cc3ccccc23)cn1
InChIInChI=1S/C23H27N7O2/c1-28-13-18(12-26-28)22-11-20(10-17-4-2-3-5-21(17)22)32-15-19(31)14-29-6-8-30(9-7-29)23-24-16-25-27-23/h2-5,10-13,16,19,31H,6-9,14-15H2,1H3,(H,24,25,27)
InChIKeyKKMQBTGOHIQOQA-UHFFFAOYSA-N
XLogP1.92
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(4-phenylnaphthalen-1-yl)oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol
CID 176505165
(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 176503447
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-methyl-4-naphthalen-1-ylpyrazole
CID 97034296
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 6602971
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
4-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-1-yl]phenol
CID 29404351

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol (CID 176503769) is 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol is Cn1cc(-c2cc(OCC(O)CN3CCN(c4ncn[nH]4)CC3)cc3ccccc23)cn1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is KKMQBTGOHIQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-28-13-18(12-26-28)22-11-20(10-17-4-2-3-5-21(17)22)32-15-19(31)14-29-6-8-30(9-7-29)23-24-16-25-27-23/h2-5,10-13,16,19,31H,6-9,14-15H2,1H3,(H,24,25,27).
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol?
1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 433.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)naphthalen-2-yl]oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 176503769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).