1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile

C29H33N5O3 — CID 162108983

IUPAC1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
SMILESCOc1ccc(-n2ncc(C(=O)Cc3ccc(C4(C#N)CCC(N5CCOCC5)CC4)nc3)c2C)cc1
InChIInChI=1S/C29H33N5O3/c1-21-26(19-32-34(21)24-4-6-25(36-2)7-5-24)27(35)17-22-3-8-28(31-18-22)29(20-30)11-9-23(10-12-29)33-13-15-37-16-14-33/h3-8,18-19,23H,9-17H2,1-2H3
InChIKeyZFWVRNQRXVWSNM-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.05
Rot. Bonds7

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

1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile (PubChem CID 162108983) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
PubChem CID162108983
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
SMILESCOc1ccc(-n2ncc(C(=O)Cc3ccc(C4(C#N)CCC(N5CCOCC5)CC4)nc3)c2C)cc1
InChIInChI=1S/C29H33N5O3/c1-21-26(19-32-34(21)24-4-6-25(36-2)7-5-24)27(35)17-22-3-8-28(31-18-22)29(20-30)11-9-23(10-12-29)33-13-15-37-16-14-33/h3-8,18-19,23H,9-17H2,1-2H3
InChIKeyZFWVRNQRXVWSNM-UHFFFAOYSA-N
XLogP4.05
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile (CID 162108983) is 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile is COc1ccc(-n2ncc(C(=O)Cc3ccc(C4(C#N)CCC(N5CCOCC5)CC4)nc3)c2C)cc1.
What is the InChIKey of 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
The InChIKey is ZFWVRNQRXVWSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-21-26(19-32-34(21)24-4-6-25(36-2)7-5-24)27(35)17-22-3-8-28(31-18-22)29(20-30)11-9-23(10-12-29)33-13-15-37-16-14-33/h3-8,18-19,23H,9-17H2,1-2H3.
What are the key properties of 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile has a molecular weight of 499.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 162108983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).