4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile

C25H26N4O3 — CID 147667841

IUPAC4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile
SMILESCOc1ccc(-n2ncc(C(=O)Cc3ccc(C4(C#N)CCC(O)CC4)nc3)c2C)cc1
InChIInChI=1S/C25H26N4O3/c1-17-22(15-28-29(17)19-4-6-21(32-2)7-5-19)23(31)13-18-3-8-24(27-14-18)25(16-26)11-9-20(30)10-12-25/h3-8,14-15,20,30H,9-13H2,1-2H3
InChIKeyGMQQJYREVUHGNP-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.71
Rot. Bonds6

About 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile

4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile (PubChem CID 147667841) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile
PubChem CID147667841
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile
SMILESCOc1ccc(-n2ncc(C(=O)Cc3ccc(C4(C#N)CCC(O)CC4)nc3)c2C)cc1
InChIInChI=1S/C25H26N4O3/c1-17-22(15-28-29(17)19-4-6-21(32-2)7-5-19)23(31)13-18-3-8-24(27-14-18)25(16-26)11-9-20(30)10-12-25/h3-8,14-15,20,30H,9-13H2,1-2H3
InChIKeyGMQQJYREVUHGNP-UHFFFAOYSA-N
XLogP3.71
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile (CID 147667841) is 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile is COc1ccc(-n2ncc(C(=O)Cc3ccc(C4(C#N)CCC(O)CC4)nc3)c2C)cc1.
What is the InChIKey of 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile?
The InChIKey is GMQQJYREVUHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-22(15-28-29(17)19-4-6-21(32-2)7-5-19)23(31)13-18-3-8-24(27-14-18)25(16-26)11-9-20(30)10-12-25/h3-8,14-15,20,30H,9-13H2,1-2H3.
What are the key properties of 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile?
4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 147667841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).