1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

C32H40N4O2 — CID 161422134

IUPAC1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C32H40N4O2/c1-22-18-24(20-33-31(22)25-6-10-27(11-7-25)35-14-16-38-17-15-35)19-30(37)29-21-34-36(23(29)2)28-12-8-26(9-13-28)32(3,4)5/h6,8-9,12-13,18,20-21,27H,7,10-11,14-17,19H2,1-5H3
InChIKeyVWWJNYRUKGXLDG-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.88
Rot. Bonds6

About 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (PubChem CID 161422134) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
PubChem CID161422134
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C32H40N4O2/c1-22-18-24(20-33-31(22)25-6-10-27(11-7-25)35-14-16-38-17-15-35)19-30(37)29-21-34-36(23(29)2)28-12-8-26(9-13-28)32(3,4)5/h6,8-9,12-13,18,20-21,27H,7,10-11,14-17,19H2,1-5H3
InChIKeyVWWJNYRUKGXLDG-UHFFFAOYSA-N
XLogP5.88
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (CID 161422134) is 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is Cc1cc(CC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The InChIKey is VWWJNYRUKGXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-22-18-24(20-33-31(22)25-6-10-27(11-7-25)35-14-16-38-17-15-35)19-30(37)29-21-34-36(23(29)2)28-12-8-26(9-13-28)32(3,4)5/h6,8-9,12-13,18,20-21,27H,7,10-11,14-17,19H2,1-5H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone has a molecular weight of 512.70 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 161422134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).