[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol

C28H36N4O — CID 45204468

IUPAC[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
SMILESCn1cc(CN2CCC(C(O)c3cccnc3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1
InChIInChI=1S/C28H36N4O/c1-31-19-26(20-32-16-13-24(14-17-32)28(33)25-8-5-15-29-18-25)27(30-31)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h5,8-12,15,18-19,21,24,28,33H,2-4,6-7,13-14,16-17,20H2,1H3
InChIKeyZUKLGHIMOXCQDH-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.48
Rot. Bonds6

About [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol

[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol (PubChem CID 45204468) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
PubChem CID45204468
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
SMILESCn1cc(CN2CCC(C(O)c3cccnc3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1
InChIInChI=1S/C28H36N4O/c1-31-19-26(20-32-16-13-24(14-17-32)28(33)25-8-5-15-29-18-25)27(30-31)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h5,8-12,15,18-19,21,24,28,33H,2-4,6-7,13-14,16-17,20H2,1H3
InChIKeyZUKLGHIMOXCQDH-UHFFFAOYSA-N
XLogP5.48
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol (CID 45204468) is [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol is Cn1cc(CN2CCC(C(O)c3cccnc3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1.
What is the InChIKey of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
The InChIKey is ZUKLGHIMOXCQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-31-19-26(20-32-16-13-24(14-17-32)28(33)25-8-5-15-29-18-25)27(30-31)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h5,8-12,15,18-19,21,24,28,33H,2-4,6-7,13-14,16-17,20H2,1H3.
What are the key properties of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol has a molecular weight of 444.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 45204468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).