5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride

C28H41Cl4N5O — CID 24844344

IUPAC5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride
SMILESCc1ccnc(N2CCN(CCCn3c(=O)cc(C4CCCCC4)n3-c3ccccc3)CC2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H37N5O.4ClH/c1-23-13-14-29-27(21-23)31-19-17-30(18-20-31)15-8-16-32-28(34)22-26(24-9-4-2-5-10-24)33(32)25-11-6-3-7-12-25;;;;/h3,6-7,11-14,21-22,24H,2,4-5,8-10,15-20H2,1H3;4*1H
InChIKeyWZSDCOWTFWZIDL-UHFFFAOYSA-N
MW605.48 g/mol
LogP6.29
Rot. Bonds7

About 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride

5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride (PubChem CID 24844344) has the molecular formula C28H41Cl4N5O and a molecular weight of 605.48 g/mol. Its IUPAC name is 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride.

Molecular Properties

Compound Name5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride
PubChem CID24844344
Molecular FormulaC28H41Cl4N5O
Molecular Weight605.48 g/mol
Exact Mass603.21
IUPAC Name5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride
SMILESCc1ccnc(N2CCN(CCCn3c(=O)cc(C4CCCCC4)n3-c3ccccc3)CC2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H37N5O.4ClH/c1-23-13-14-29-27(21-23)31-19-17-30(18-20-31)15-8-16-32-28(34)22-26(24-9-4-2-5-10-24)33(32)25-11-6-3-7-12-25;;;;/h3,6-7,11-14,21-22,24H,2,4-5,8-10,15-20H2,1H3;4*1H
InChIKeyWZSDCOWTFWZIDL-UHFFFAOYSA-N
XLogP6.29
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride?
The IUPAC name of 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride (CID 24844344) is 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride.
What is the SMILES notation for 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride?
The canonical SMILES for 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride is Cc1ccnc(N2CCN(CCCn3c(=O)cc(C4CCCCC4)n3-c3ccccc3)CC2)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride?
The InChIKey is WZSDCOWTFWZIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O.4ClH/c1-23-13-14-29-27(21-23)31-19-17-30(18-20-31)15-8-16-32-28(34)22-26(24-9-4-2-5-10-24)33(32)25-11-6-3-7-12-25;;;;/h3,6-7,11-14,21-22,24H,2,4-5,8-10,15-20H2,1H3;4*1H.
What are the key properties of 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride?
5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride has a molecular weight of 605.48 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;tetrahydrochloride is sourced from PubChem (CID 24844344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).